4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H18N2O8S — CID 18896534

IUPAC4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O8S/c27-20(25-15-7-4-13(5-8-15)22(29)30)12-35-17-3-1-2-16(11-17)26-21(28)18-9-6-14(23(31)32)10-19(18)24(33)34/h1-11H,12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyVWAXFVYDFYLCSJ-UHFFFAOYSA-N
MW494.48 g/mol
LogP3.76
Rot. Bonds9

About 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896534) has the molecular formula C24H18N2O8S and a molecular weight of 494.48 g/mol. Its IUPAC name is 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18896534
Molecular FormulaC24H18N2O8S
Molecular Weight494.48 g/mol
Exact Mass494.08
IUPAC Name4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H18N2O8S/c27-20(25-15-7-4-13(5-8-15)22(29)30)12-35-17-3-1-2-16(11-17)26-21(28)18-9-6-14(23(31)32)10-19(18)24(33)34/h1-11H,12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyVWAXFVYDFYLCSJ-UHFFFAOYSA-N
XLogP3.76
TPSA170.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938
4-[[3-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896492
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18894810
4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785949
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
3-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903939
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
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
2,4-dichloro-N-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902162
4-[[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18907682

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896534) is 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(CSc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is VWAXFVYDFYLCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O8S/c27-20(25-15-7-4-13(5-8-15)22(29)30)12-35-17-3-1-2-16(11-17)26-21(28)18-9-6-14(23(31)32)10-19(18)24(33)34/h1-11H,12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 494.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).