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Home> Hot Product Listed 1   > [1]Benzothieno[2,3-d]pyrimidine-2(3H)-thione,5,6,7,8-tetrahydro-3-[2-(4-morpholinyl)ethyl]-4-phenyl-
1404-90-6 structure

[1]Benzothieno[2,3-d]pyrimidine-2(3H)-thione,5,6,7,8-tetrahydro-3-[2-(4-morpholinyl)ethyl]-4-phenyl-

CAS No.:1404-90-6
Molecular Weight:1449.265
Molecular Formula:C21H14O15 (isomer)
Names and Identifiers
Synonyms

(1)benzothieno(2,3-d)pyrimidine-2(3h)-thione, 5,6,7,8-tetrahydro-3-(2-(4-morpholinyl)ethyl)-4-phenyl- 3-(2-morpholin-4-ylethyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione 3-(2-morpholinoethyl)-5,6,7,8-tetrahydro-4-phenyl[1]benzothieno[2,3-d]pyrimidine-2(3h)-thione 4-[2-(morpholin-4-yl)ethyl]-3-phenyl-8-thia-4,6-diazatricyclo[7.4.0.0(2),?]trideca-1(9),2,6-triene-5-thione AC1MIUZR brn 3572654 DTXSID80155860 LS-41005 PL039112

Inchi
InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
InChkey
MYPYJXKWCTUITO-LYRMYLQWSA-N
Canonical Smiles
CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Isomers Smiles
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=
C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]
7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)
Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:1449.265g/mol
  • Molecular Formula:C21H14O15
  • Compound Is Canonicalized:True
  • Exact Mass:1447.43
  • Monoisotopic Mass:1447.43
  • Complexity:2960
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:19
  • Hydrogen Bond Acceptor Count:26
  • Topological Polar Surface Area:531A^2
  • Heavy Atom Count:101
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//gAGAAAAAAAAAAAAAAAAAAAAAAA0aMGDAAAAAAABVAAAHgIQCAAADb7xmCcyDoLABgCI AiHSGACCCAAgJUAIiIGOj4gfdz+H9zu2eCrn9hWfuAf9/P/OoAADKAAYSABAAAZQADCQAAAAAAAA AA==
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