4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid

C12H7ClN2O5S — CID 60811702

IUPAC4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H7ClN2O5S/c13-7-1-2-8(12(17)18)9(4-7)14-11(16)6-3-10(15(19)20)21-5-6/h1-5H,(H,14,16)(H,17,18)
InChIKeyYWBVEXUMNRZAKX-UHFFFAOYSA-N
MW326.72 g/mol
LogP3.26
Rot. Bonds4

About 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid

4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid (PubChem CID 60811702) has the molecular formula C12H7ClN2O5S and a molecular weight of 326.72 g/mol. Its IUPAC name is 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
PubChem CID60811702
Molecular FormulaC12H7ClN2O5S
Molecular Weight326.72 g/mol
Exact Mass325.98
IUPAC Name4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1cc(Cl)ccc1C(=O)O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H7ClN2O5S/c13-7-1-2-8(12(17)18)9(4-7)14-11(16)6-3-10(15(19)20)21-5-6/h1-5H,(H,14,16)(H,17,18)
InChIKeyYWBVEXUMNRZAKX-UHFFFAOYSA-N
XLogP3.26
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromothiophene-3-carbonyl)amino]-4-chlorobenzoic acid
CID 43354294
2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
CID 60782737
4-chloro-2-[(2-nitrobenzoyl)amino]benzoic acid
CID 45436116
4-chloro-2-[(3,5-dihydroxybenzoyl)amino]benzoic acid
CID 107702304
4-chloro-2-[(3,4-dichlorobenzoyl)amino]benzoic acid
CID 10382905
5-nitro-N-(2-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 46486849
2-methyl-4-[(5-nitrothiophene-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82881145
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
4-chloro-2-(pyridine-3-carbonylamino)benzoic acid
CID 16772480
N-(2-amino-5-fluorophenyl)-5-nitrothiophene-3-carboxamide
CID 55168020
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
N-naphthalen-2-yl-5-nitrothiophene-3-carboxamide
CID 78885714

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid (CID 60811702) is 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid is O=C(Nc1cc(Cl)ccc1C(=O)O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
The InChIKey is YWBVEXUMNRZAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O5S/c13-7-1-2-8(12(17)18)9(4-7)14-11(16)6-3-10(15(19)20)21-5-6/h1-5H,(H,14,16)(H,17,18).
What are the key properties of 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid has a molecular weight of 326.72 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 60811702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).