4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid

C25H17ClN2O4S — CID 155540728

IUPAC4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(Cl)cc2)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C25H17ClN2O4S/c26-17-7-9-18(10-8-17)27-23(29)19-11-6-16(25(31)32)14-20(19)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)
InChIKeyHEKHEBRXZZIBBQ-UHFFFAOYSA-N
MW476.94 g/mol
LogP6.27
Rot. Bonds6

About 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid

4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 155540728) has the molecular formula C25H17ClN2O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID155540728
Molecular FormulaC25H17ClN2O4S
Molecular Weight476.94 g/mol
Exact Mass476.06
IUPAC Name4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc(Cl)cc2)c(NC(=O)c2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C25H17ClN2O4S/c26-17-7-9-18(10-8-17)27-23(29)19-11-6-16(25(31)32)14-20(19)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)
InChIKeyHEKHEBRXZZIBBQ-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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid (CID 155540728) is 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc(Cl)cc2)c(NC(=O)c2ccc(-c3ccccc3)s2)c1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoyl]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is HEKHEBRXZZIBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4S/c26-17-7-9-18(10-8-17)27-23(29)19-11-6-16(25(31)32)14-20(19)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]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid?
4-[(4-chlorophenyl)carbamoyl]-3-[(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]-3-[(5-phenylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155540728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).