4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

C29H24N2O5S — CID 18903794

IUPAC4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H24N2O5S/c1-36-24-16-12-20(13-17-24)27(32)31-23-8-5-9-25(18-23)37-26(19-6-3-2-4-7-19)28(33)30-22-14-10-21(11-15-22)29(34)35/h2-18,26H,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyCVVQNVBKPHEOTA-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.12
Rot. Bonds9

About 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid

4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (PubChem CID 18903794) has the molecular formula C29H24N2O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
PubChem CID18903794
Molecular FormulaC29H24N2O5S
Molecular Weight512.59 g/mol
Exact Mass512.14
IUPAC Name4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3)c2)cc1
InChIInChI=1S/C29H24N2O5S/c1-36-24-16-12-20(13-17-24)27(32)31-23-8-5-9-25(18-23)37-26(19-6-3-2-4-7-19)28(33)30-22-14-10-21(11-15-22)29(34)35/h2-18,26H,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyCVVQNVBKPHEOTA-UHFFFAOYSA-N
XLogP6.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid with MolForge

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Related Compounds

N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
2-(3-acetamidophenyl)sulfanyl-N-(4-methoxyphenyl)-2-phenylacetamide
CID 18901188
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
N-(4-methoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316509
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907524
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23096520
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912987
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid (CID 18903794) is 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is COc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3)c2)cc1.
What is the InChIKey of 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
The InChIKey is CVVQNVBKPHEOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5S/c1-36-24-16-12-20(13-17-24)27(32)31-23-8-5-9-25(18-23)37-26(19-6-3-2-4-7-19)28(33)30-22-14-10-21(11-15-22)29(34)35/h2-18,26H,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid?
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid has a molecular weight of 512.59 g/mol, XLogP of 6.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid is sourced from PubChem (CID 18903794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).