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Home> Hot Product Listed F   > F3398-3983
219766-25-3 structure

F3398-3983

Iupac Name:N-[2-[(2-oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide
CAS No.:219766-25-3
Molecular Weight:407.488
Molecular Formula:C18H21N3O4S (isomer)
Names and Identifiers
Synonyms

AKOS021950891 MCULE-2499504716 MOLPORT-009-708-661 n-benzyl-2-(7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2(3h)-yl)acetamide n-benzyl-2-(7-methyl-3-oxo[1,2,4]triazolo[4,3-c]quinazolin-2(3h)-yl)acetamide VU0620016-1 ZINC44166054

Inchi
InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)
InChkey
TUSCYCAIGRVBMD-UHFFFAOYSA-N
Canonical Smiles
C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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:407.488g/mol
  • Molecular Formula:C18H21N3O4S
  • Compound Is Canonicalized:True
  • Exact Mass:407.13
  • Monoisotopic Mass:407.13
  • Complexity:628
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAABYAAAEgB9AAAHgQQAAAADCjB2AQwwcLAAAiM AiVSUACDAIAlChBIiJmIZMgIYDrg1bGUIYhglgDoyccYiICOAAAAAAAGAAAAAAAAAAwAAAAAAAAA AA==
 
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