2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid

C23H13ClN2O3S — CID 155550194

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid
SMILESN#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)cc1
InChIInChI=1S/C23H13ClN2O3S/c24-20-17-3-1-2-4-19(17)30-21(20)22(27)26-18-11-15(9-10-16(18)23(28)29)14-7-5-13(12-25)6-8-14/h1-11H,(H,26,27)(H,28,29)
InChIKeyIUUMSJWGAIEPBB-UHFFFAOYSA-N
MW432.89 g/mol
LogP6.04
Rot. Bonds4

About 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid (PubChem CID 155550194) has the molecular formula C23H13ClN2O3S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid
PubChem CID155550194
Molecular FormulaC23H13ClN2O3S
Molecular Weight432.89 g/mol
Exact Mass432.03
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid
SMILESN#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)cc1
InChIInChI=1S/C23H13ClN2O3S/c24-20-17-3-1-2-4-19(17)30-21(20)22(27)26-18-11-15(9-10-16(18)23(28)29)14-7-5-13(12-25)6-8-14/h1-11H,(H,26,27)(H,28,29)
InChIKeyIUUMSJWGAIEPBB-UHFFFAOYSA-N
XLogP6.04
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid (CID 155550194) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid is N#Cc1ccc(-c2ccc(C(=O)O)c(NC(=O)c3sc4ccccc4c3Cl)c2)cc1.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid?
The InChIKey is IUUMSJWGAIEPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O3S/c24-20-17-3-1-2-4-19(17)30-21(20)22(27)26-18-11-15(9-10-16(18)23(28)29)14-7-5-13(12-25)6-8-14/h1-11H,(H,26,27)(H,28,29).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid has a molecular weight of 432.89 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(4-cyanophenyl)benzoic acid is sourced from PubChem (CID 155550194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).