N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H23ClN2O2S — CID 3119676

IUPACN-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClN2O2S/c1-15-7-12-19-20(13-15)30-24(27-21(28)14-16-5-3-2-4-6-16)22(19)23(29)26-18-10-8-17(25)9-11-18/h2-6,8-11,15H,7,12-14H2,1H3,(H,26,29)(H,27,28)
InChIKeyQNSIWIBYBQXTLA-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.96
Rot. Bonds5

About N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3119676) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3119676
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC NameN-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H23ClN2O2S/c1-15-7-12-19-20(13-15)30-24(27-21(28)14-16-5-3-2-4-6-16)22(19)23(29)26-18-10-8-17(25)9-11-18/h2-6,8-11,15H,7,12-14H2,1H3,(H,26,29)(H,27,28)
InChIKeyQNSIWIBYBQXTLA-UHFFFAOYSA-N
XLogP5.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7280664
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4604595
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935
4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 7297066
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
methyl N-[(6R)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597361
4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3119676) is N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QNSIWIBYBQXTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-15-7-12-19-20(13-15)30-24(27-21(28)14-16-5-3-2-4-6-16)22(19)23(29)26-18-10-8-17(25)9-11-18/h2-6,8-11,15H,7,12-14H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 438.98 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3119676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).