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methyl 3-amino-4-(cyclohexylsulfanyl)-6-nitro-1-benzothiophene-2-carboxylate structure
methyl 3-amino-4-(cyclohexylsulfanyl)-6-nitro-1-benzothiophene-2-carboxylate structure

methyl 3-amino-4-(cyclohexylsulfanyl)-6-nitro-1-benzothiophene-2-carboxylate

Iupac Name:N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
CAS No.: 1421227-52-2
Molecular Weight:569.589
Modify Date.: 2022-04-20 12:21
1. Names and Identifiers
1.1 Name
methyl 3-amino-4-(cyclohexylsulfanyl)-6-nitro-1-benzothiophene-2-carboxylate
1.2 CAS No.
1421227-52-2
1.3 CID
72551586
1.4 Molecular Formula
C13H19N3OS2 (isomer)
1.5 Inchi
InChI=1S/C28H30F3N7O3/c1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
1.6 InChkey
KIKOYRNAERIVSJ-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
1.8 Isomers Smiles
CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC=NC(=C4)NC(=O)C5CC5)C(F)(F)F
2. Properties
3.1 Density
1.7±0.1 g/cm3 (Predicted)
3.1 Refractive index
1.657
3.1 Precise Quality
569.236206
3.1 PSA
111.72000
3.1 logP
4.37
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4. Computational chemical data
  • Molecular Weight: 569.589g/mol
  • Molecular Formula: C13H19N3OS2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.1
  • Exact Mass: 569.23622233
  • Monoisotopic Mass: 569.23622233
  • Complexity: 877
  • Rotatable Bond Count: 8
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 112
  • Heavy Atom Count: 41
  • Defined Atom Stereocenter Count: 0
  • 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: AAADceB7sYAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAAAB0AAAHwAQAAAADQzBmhQ39pfIFACoAidzdACCiCkxIqAJ2CE+bJiMbjLE+duePCju1RvI6CewwIAOiEAAQAAQAAAQgACAACAAAAAAAAAAAA==
6. Realated Product Infomation