N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide

C12H7ClN4O3S — CID 112523084

IUPACN-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide
SMILESO=C(Nc1cccc2[nH]cnc12)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H7ClN4O3S/c13-11-8(17(19)20)4-9(21-11)12(18)16-7-3-1-2-6-10(7)15-5-14-6/h1-5H,(H,14,15)(H,16,18)
InChIKeyKLKAFHBPVHWSSB-UHFFFAOYSA-N
MW322.73 g/mol
LogP3.44
Rot. Bonds3

About N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide

N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide (PubChem CID 112523084) has the molecular formula C12H7ClN4O3S and a molecular weight of 322.73 g/mol. Its IUPAC name is N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide
PubChem CID112523084
Molecular FormulaC12H7ClN4O3S
Molecular Weight322.73 g/mol
Exact Mass321.99
IUPAC NameN-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide
SMILESO=C(Nc1cccc2[nH]cnc12)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H7ClN4O3S/c13-11-8(17(19)20)4-9(21-11)12(18)16-7-3-1-2-6-10(7)15-5-14-6/h1-5H,(H,14,15)(H,16,18)
InChIKeyKLKAFHBPVHWSSB-UHFFFAOYSA-N
XLogP3.44
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 53.44
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 N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide 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

5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
5-chloro-N-(3-chlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476388
5-chloro-N-(2-methyl-1H-indol-7-yl)-4-nitrothiophene-2-carboxamide
CID 112526748
5-chloro-N-(2,6-dichlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476546
5-chloro-N-(2,4-dichlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476480
5-chloro-4-nitro-N-(2,3,4-trifluorophenyl)thiophene-2-carboxamide
CID 84576319
5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide
CID 112524129
5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitro-N-quinolin-8-ylthiophene-2-carboxamide
CID 46932810
aminophosphonic acid;4-nitro-1H-benzimidazole
CID 66650456
5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 112530264
N-[2-(1H-benzimidazol-4-ylamino)-2-oxoethyl]-2-chlorobenzamide
CID 56793324
1-(1H-benzimidazol-4-yl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 143208150

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide?
The IUPAC name of N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide (CID 112523084) is N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide is O=C(Nc1cccc2[nH]cnc12)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide?
The InChIKey is KLKAFHBPVHWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O3S/c13-11-8(17(19)20)4-9(21-11)12(18)16-7-3-1-2-6-10(7)15-5-14-6/h1-5H,(H,14,15)(H,16,18).
What are the key properties of N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide?
N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide has a molecular weight of 322.73 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-4-yl)-5-chloro-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 112523084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).