4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid

C25H17ClN2O4S — CID 155542395

IUPAC4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C25H17ClN2O4S/c26-17-7-9-18(10-8-17)27-23(29)16-6-11-19(25(31)32)20(14-16)28-24(30)22-13-12-21(33-22)15-4-2-1-3-5-15/h1-14H,(H,27,29)(H,28,30)(H,31,32)
InChIKeyATUOPYKXHTWOPZ-UHFFFAOYSA-N
MW476.94 g/mol
LogP6.27
Rot. Bonds6

About 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid

4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 155542395) has the molecular formula C25H17ClN2O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID155542395
Molecular FormulaC25H17ClN2O4S
Molecular Weight476.94 g/mol
Exact Mass476.06
IUPAC Name4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C25H17ClN2O4S/c26-17-7-9-18(10-8-17)27-23(29)16-6-11-19(25(31)32)20(14-16)28-24(30)22-13-12-21(33-22)15-4-2-1-3-5-15/h1-14H,(H,27,29)(H,28,30)(H,31,32)
InChIKeyATUOPYKXHTWOPZ-UHFFFAOYSA-N
XLogP6.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-{3-[5-(2-Chloro-4-hydroxyphenyl)thiophen-2-yl]propanamido}benzoic acid
CID 11647028
2-{[3-({[(4-Chlorobenzyl)thio]acetyl}amino)benzoyl]amino}benzoic acid
CID 1230936
2-Chloro-5-[({[4-hydroxy-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoic acid
CID 6324349
5-[4-(2-Carboxyanilino)-3,5-dichlorophenyl]thiophene-2-carboxylic acid
CID 149295665
4-Chloro-2-[(thiophene-2-carbonyl)-amino]-benzoic acid
CID 777048
1,4-Dimethyl 2-(5-phenylthiophene-2-amido)benzene-1,4-dicarboxylate
CID 16012308
4-[[2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-5-methylbenzoyl]amino]benzoic acid
CID 44365112
5-Phenyl-3-[(4-phenylbenzoyl)amino]thiophene-2-carboxylic acid
CID 76332778
3-(4-Methyl-benzoylamino)-5-phenyl-thiophene-2-carboxylic acid
CID 503527
3-[3-(4-Chloro-phenyl)-ureido]-5-phenyl-thiophene-2-carboxylic acid
CID 3008421
5-Chloro-2-([(2-([3-(thiophene-3-yl)phenyl]amino)-2-oxoethoxy)acetyl]amino)benzoic acid
CID 44250350
5-Chloro-2-[(4-thiophen-2-ylbenzoyl)amino]benzoic acid
CID 66679603

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid (CID 155542395) is 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccc3)s2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is ATUOPYKXHTWOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4S/c26-17-7-9-18(10-8-17)27-23(29)16-6-11-19(25(31)32)20(14-16)28-24(30)22-13-12-21(33-22)15-4-2-1-3-5-15/h1-14H,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 476.94 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoyl]-2-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155542395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).