4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid

C26H19ClN2O4S — CID 155565969

IUPAC4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(Cc3ccccc3)cc2)c(NC(=O)c2sccc2Cl)c1
InChIInChI=1S/C26H19ClN2O4S/c27-21-12-13-34-23(21)25(31)29-22-15-18(26(32)33)8-11-20(22)24(30)28-19-9-6-17(7-10-19)14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyRULQKVYJQYATNC-UHFFFAOYSA-N
MW490.97 g/mol
LogP6.20
Rot. Bonds7

About 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid

4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 155565969) has the molecular formula C26H19ClN2O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid
PubChem CID155565969
Molecular FormulaC26H19ClN2O4S
Molecular Weight490.97 g/mol
Exact Mass490.08
IUPAC Name4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(Cc3ccccc3)cc2)c(NC(=O)c2sccc2Cl)c1
InChIInChI=1S/C26H19ClN2O4S/c27-21-12-13-34-23(21)25(31)29-22-15-18(26(32)33)8-11-20(22)24(30)28-19-9-6-17(7-10-19)14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyRULQKVYJQYATNC-UHFFFAOYSA-N
XLogP6.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.97
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid with MolForge

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Related Compounds

2-{[3-({[(4-Chlorobenzyl)thio]acetyl}amino)benzoyl]amino}benzoic acid
CID 1230936
3-[(4-Methylbenzoyl)amino]-5-thiophen-3-ylbenzoic acid
CID 164621154
2-Chloro-5-[({[4-hydroxy-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoic acid
CID 6324349
5-[[3-Carboxy-4-(thiophene-2-carbonylamino)phenyl]methyl]-2-(thiophene-2-carbonylamino)benzoic acid
CID 1822924
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-{[3-(2-Thienylcarbonylamino)phenyl]carbonylamino}benzoic acid
CID 1217028
5-Chloro-2-[(4-thiophen-2-ylbenzoyl)amino]benzoic acid
CID 66679603
3-[5-(Hydroxymethyl)thiophen-3-yl]-5-[(4-methylbenzoyl)amino]benzoic acid
CID 171782856
2-(3-(Thiophene-2-carboxamido)benzamido)benzoic acid
CID 1364463
2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chlorophenyl)carbamoyl]benzoic acid
CID 57331341
2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-4-[(4-chloro-2-fluorophenyl)carbamoyl]benzoic acid
CID 57331342

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid (CID 155565969) is 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc(Cc3ccccc3)cc2)c(NC(=O)c2sccc2Cl)c1.
What is the InChIKey of 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is RULQKVYJQYATNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4S/c27-21-12-13-34-23(21)25(31)29-22-15-18(26(32)33)8-11-20(22)24(30)28-19-9-6-17(7-10-19)14-16-4-2-1-3-5-16/h1-13,15H,14H2,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid?
4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 490.97 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylphenyl)carbamoyl]-3-[(3-chlorothiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155565969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).