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

C22H13Cl2NO3S — CID 155549305

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2Cl)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl2NO3S/c23-16-7-3-1-5-13(16)12-9-10-14(22(27)28)17(11-12)25-21(26)20-19(24)15-6-2-4-8-18(15)29-20/h1-11H,(H,25,26)(H,27,28)
InChIKeyVHYJZJBSSRHIGR-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.83
Rot. Bonds4

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

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid (PubChem CID 155549305) has the molecular formula C22H13Cl2NO3S and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid
PubChem CID155549305
Molecular FormulaC22H13Cl2NO3S
Molecular Weight442.32 g/mol
Exact Mass441.00
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccccc2Cl)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H13Cl2NO3S/c23-16-7-3-1-5-13(16)12-9-10-14(22(27)28)17(11-12)25-21(26)20-19(24)15-6-2-4-8-18(15)29-20/h1-11H,(H,25,26)(H,27,28)
InChIKeyVHYJZJBSSRHIGR-UHFFFAOYSA-N
XLogP6.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(1,3-thiazole-2-carbonylamino)benzoic acid
CID 67518142
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
methyl 2-chloro-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-5-phenylbenzoate
CID 67512466
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 155569657
3-chloro-N-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 26364259
3-chloro-N-(2-methylquinolin-4-yl)-1-benzothiophene-2-carboxamide
CID 14906132
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
N-(2-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 606808
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3-chloro-N-[2-(dimethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 4942446
3-chloro-N-(1,4-dimethyl-2,3-dioxo-7-piperidin-1-ylquinoxalin-6-yl)-1-benzothiophene-2-carboxamide
CID 35397504

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid (CID 155549305) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid is O=C(O)c1ccc(-c2ccccc2Cl)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid?
The InChIKey is VHYJZJBSSRHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO3S/c23-16-7-3-1-5-13(16)12-9-10-14(22(27)28)17(11-12)25-21(26)20-19(24)15-6-2-4-8-18(15)29-20/h1-11H,(H,25,26)(H,27,28).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid has a molecular weight of 442.32 g/mol, XLogP of 6.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-(2-chlorophenyl)benzoic acid is sourced from PubChem (CID 155549305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).