3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide

C24H20ClNOS — CID 92772785

IUPAC3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C[C@@H](NC(=O)c2sc3ccccc3c2Cl)c2ccccc2)cc1
InChIInChI=1S/C24H20ClNOS/c1-16-11-13-17(14-12-16)15-20(18-7-3-2-4-8-18)26-24(27)23-22(25)19-9-5-6-10-21(19)28-23/h2-14,20H,15H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyXKPBSGZFARURAV-HXUWFJFHSA-N
MW405.95 g/mol
LogP6.58
Rot. Bonds5

About 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide (PubChem CID 92772785) has the molecular formula C24H20ClNOS and a molecular weight of 405.95 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide
PubChem CID92772785
Molecular FormulaC24H20ClNOS
Molecular Weight405.95 g/mol
Exact Mass405.10
IUPAC Name3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C[C@@H](NC(=O)c2sc3ccccc3c2Cl)c2ccccc2)cc1
InChIInChI=1S/C24H20ClNOS/c1-16-11-13-17(14-12-16)15-20(18-7-3-2-4-8-18)26-24(27)23-22(25)19-9-5-6-10-21(19)28-23/h2-14,20H,15H2,1H3,(H,26,27)/t20-/m1/s1
InChIKeyXKPBSGZFARURAV-HXUWFJFHSA-N
XLogP6.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
(3R)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 7298219
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3,4-dichloro-N-(1-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 2931377
(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298220
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[(3R)-3-hydroxy-3-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 95740862
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 55416800
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide (CID 92772785) is 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide is Cc1ccc(C[C@@H](NC(=O)c2sc3ccccc3c2Cl)c2ccccc2)cc1.
What is the InChIKey of 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XKPBSGZFARURAV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20ClNOS/c1-16-11-13-17(14-12-16)15-20(18-7-3-2-4-8-18)26-24(27)23-22(25)19-9-5-6-10-21(19)28-23/h2-14,20H,15H2,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 405.95 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-2-(4-methylphenyl)-1-phenylethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92772785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).