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

C12H7ClN2O5S — CID 60782737

IUPAC2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(=O)O)c1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H7ClN2O5S/c13-9-2-1-7(4-8(9)12(17)18)14-11(16)6-3-10(15(19)20)21-5-6/h1-5H,(H,14,16)(H,17,18)
InChIKeySKVINOOSBSQNEY-UHFFFAOYSA-N
MW326.72 g/mol
LogP3.26
Rot. Bonds4

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

2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid (PubChem CID 60782737) has the molecular formula C12H7ClN2O5S and a molecular weight of 326.72 g/mol. Its IUPAC name is 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
PubChem CID60782737
Molecular FormulaC12H7ClN2O5S
Molecular Weight326.72 g/mol
Exact Mass325.98
IUPAC Name2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)c(C(=O)O)c1)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H7ClN2O5S/c13-9-2-1-7(4-8(9)12(17)18)14-11(16)6-3-10(15(19)20)21-5-6/h1-5H,(H,14,16)(H,17,18)
InChIKeySKVINOOSBSQNEY-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'}

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Related Compounds

4-chloro-2-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid
CID 60811702
N-naphthalen-2-yl-5-nitrothiophene-3-carboxamide
CID 78885714
N-(3-chloro-4-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 78948733
2-chloro-5-[(4-nitrobenzoyl)amino]benzoate
CID 7473349
2-chloro-5-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506896
2-chloro-5-[(3,4-difluorobenzoyl)amino]benzoic acid
CID 60748188
2-chloro-5-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 60748503
5-[(3-bromo-5-chlorobenzoyl)amino]-2-chlorobenzoic acid
CID 107937795
2-chloro-5-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343292
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
2-chloro-5-(1,3-thiazole-5-carbonylamino)benzoic acid
CID 113222078
N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 1340842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid (CID 60782737) is 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid is O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
The InChIKey is SKVINOOSBSQNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O5S/c13-9-2-1-7(4-8(9)12(17)18)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 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid?
2-chloro-5-[(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 2-chloro-5-[(5-nitrothiophene-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 60782737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).