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

C24H16ClN3O4S — CID 155549349

IUPAC4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C24H16ClN3O4S/c25-15-5-7-16(8-6-15)27-22(29)14-4-9-17(24(31)32)19(13-14)28-23(30)21-11-10-20(33-21)18-3-1-2-12-26-18/h1-13H,(H,27,29)(H,28,30)(H,31,32)
InChIKeyLGGOMTQBKCHEEL-UHFFFAOYSA-N
MW477.93 g/mol
LogP5.67
Rot. Bonds6

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

4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 155549349) has the molecular formula C24H16ClN3O4S and a molecular weight of 477.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID155549349
Molecular FormulaC24H16ClN3O4S
Molecular Weight477.93 g/mol
Exact Mass477.06
IUPAC Name4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C24H16ClN3O4S/c25-15-5-7-16(8-6-15)27-22(29)14-4-9-17(24(31)32)19(13-14)28-23(30)21-11-10-20(33-21)18-3-1-2-12-26-18/h1-13H,(H,27,29)(H,28,30)(H,31,32)
InChIKeyLGGOMTQBKCHEEL-UHFFFAOYSA-N
XLogP5.67
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.93
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-Chlorothiophen-2-yl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252840
4-(4-Chlorophenyl)-2-(quinoline-5-carbonylamino)thiophene-3-carboxylic acid
CID 168289863
5-Chloro-2-[(6-hexylsulfanylpyridine-3-carbonyl)amino]benzoic acid
CID 44431737
2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-4-[1-(4-chlorophenyl)triazol-4-yl]benzoic acid
CID 57331462
4-(4-Chlorophenyl)-2-(quinoline-8-carbonylamino)thiophene-3-carboxylic acid
CID 168286472
2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
CID 155544198
2-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-4-(pyridin-2-ylcarbamoyl)benzoic acid
CID 155549750
2-(4-Chlorophenyl)-4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]thiophene-3-carboxylic acid
CID 68393384
2-(6-Chloro-3-pyridinyl)-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 88966042
2-(6-Chloro-3-pyridinyl)-4-[3-(3-fluorophenyl)propanoylamino]thiophene-3-carboxylic acid
CID 89974627
5-[4-[(3E)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylic acid
CID 136166881
5-[4-[(3Z)-1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]thiophene-2-carboxylic acid
CID 136367895

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid (CID 155549349) is 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid is O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)O)c(NC(=O)c2ccc(-c3ccccn3)s2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is LGGOMTQBKCHEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O4S/c25-15-5-7-16(8-6-15)27-22(29)14-4-9-17(24(31)32)19(13-14)28-23(30)21-11-10-20(33-21)18-3-1-2-12-26-18/h1-13H,(H,27,29)(H,28,30)(H,31,32).
What are the key properties of 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid?
4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 477.93 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoyl]-2-[(5-pyridin-2-ylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155549349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).