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

C16H10ClNO3S — CID 678244

IUPAC2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClNO3S/c17-13-10-6-2-4-8-12(10)22-14(13)15(19)18-11-7-3-1-5-9(11)16(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyKMJLPUAJJSYJJO-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.51
Rot. Bonds3

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

2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid (PubChem CID 678244) has the molecular formula C16H10ClNO3S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
PubChem CID678244
Molecular FormulaC16H10ClNO3S
Molecular Weight331.78 g/mol
Exact Mass331.01
IUPAC Name2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H10ClNO3S/c17-13-10-6-2-4-8-12(10)22-14(13)15(19)18-11-7-3-1-5-9(11)16(20)21/h1-8H,(H,18,19)(H,20,21)
InChIKeyKMJLPUAJJSYJJO-UHFFFAOYSA-N
XLogP4.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid (CID 678244) is 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid is O=C(O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is KMJLPUAJJSYJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO3S/c17-13-10-6-2-4-8-12(10)22-14(13)15(19)18-11-7-3-1-5-9(11)16(20)21/h1-8H,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid?
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 331.78 g/mol, XLogP of 4.51, 3 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]benzoic acid is sourced from PubChem (CID 678244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).