2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide

C13H12ClN3O3S — CID 103803639

IUPAC2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)s1
InChIInChI=1S/C13H12ClN3O3S/c1-2-9-3-4-10(21-9)7-16-13(18)11-5-8(17(19)20)6-15-12(11)14/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyBFZDAEIMNGXVTH-UHFFFAOYSA-N
MW325.78 g/mol
LogP3.20
Rot. Bonds5

About 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide

2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide (PubChem CID 103803639) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
PubChem CID103803639
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)s1
InChIInChI=1S/C13H12ClN3O3S/c1-2-9-3-4-10(21-9)7-16-13(18)11-5-8(17(19)20)6-15-12(11)14/h3-6H,2,7H2,1H3,(H,16,18)
InChIKeyBFZDAEIMNGXVTH-UHFFFAOYSA-N
XLogP3.20
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-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

2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803661
5-bromo-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]pyridine-3-carboxamide
CID 99355657
2-chloro-5-nitro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 103803189
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 114185998
2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
CID 103803534
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103817210
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-5-nitro-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 103803074
N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 113434398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide (CID 103803639) is 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide is CCc1ccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)s1.
What is the InChIKey of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is BFZDAEIMNGXVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-2-9-3-4-10(21-9)7-16-13(18)11-5-8(17(19)20)6-15-12(11)14/h3-6H,2,7H2,1H3,(H,16,18).
What are the key properties of 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 325.78 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).