2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C27H19N3O4S2 — CID 18897614

IUPAC2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H19N3O4S2/c28-14-22-23(17-7-2-1-3-8-17)15-36-26(22)30-24(31)16-35-19-10-6-9-18(13-19)29-25(32)20-11-4-5-12-21(20)27(33)34/h1-13,15H,16H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyKXZWNZYZHFKRFS-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.97
Rot. Bonds8

About 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897614) has the molecular formula C27H19N3O4S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18897614
Molecular FormulaC27H19N3O4S2
Molecular Weight513.60 g/mol
Exact Mass513.08
IUPAC Name2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESN#Cc1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C27H19N3O4S2/c28-14-22-23(17-7-2-1-3-8-17)15-36-26(22)30-24(31)16-35-19-10-6-9-18(13-19)29-25(32)20-11-4-5-12-21(20)27(33)34/h1-13,15H,16H2,(H,29,32)(H,30,31)(H,33,34)
InChIKeyKXZWNZYZHFKRFS-UHFFFAOYSA-N
XLogP5.97
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911138
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
2-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897581
N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317591
4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18898043
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19050744
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19322396
2-[[3-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895638
2-[[3-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895058
4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897987
4-[[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897975
2-[[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898511

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897614) is 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is N#Cc1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is KXZWNZYZHFKRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4S2/c28-14-22-23(17-7-2-1-3-8-17)15-36-26(22)30-24(31)16-35-19-10-6-9-18(13-19)29-25(32)20-11-4-5-12-21(20)27(33)34/h1-13,15H,16H2,(H,29,32)(H,30,31)(H,33,34).
What are the key properties of 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 513.60 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).