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

C12H10ClN3O3S — CID 103803661

IUPAC2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)s1
InChIInChI=1S/C12H10ClN3O3S/c1-7-2-3-9(20-7)6-15-12(17)10-4-8(16(18)19)5-14-11(10)13/h2-5H,6H2,1H3,(H,15,17)
InChIKeyRTSQIYQHOGTFAU-UHFFFAOYSA-N
MW311.75 g/mol
LogP2.94
Rot. Bonds4

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

2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide (PubChem CID 103803661) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
PubChem CID103803661
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1ccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)s1
InChIInChI=1S/C12H10ClN3O3S/c1-7-2-3-9(20-7)6-15-12(17)10-4-8(16(18)19)5-14-11(10)13/h2-5H,6H2,1H3,(H,15,17)
InChIKeyRTSQIYQHOGTFAU-UHFFFAOYSA-N
XLogP2.94
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 52.94
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'}

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Related Compounds

2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
2-chloro-5-nitro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 103803189
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-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 114185998
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
3,6-dichloro-N-[(5-methylthiophen-2-yl)methyl]pyridazine-4-carboxamide
CID 114038484
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
CID 87004200
2-chloro-5-nitro-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 103803074
5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 102741722

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide (CID 103803661) is 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide is Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)s1.
What is the InChIKey of 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is RTSQIYQHOGTFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c1-7-2-3-9(20-7)6-15-12(17)10-4-8(16(18)19)5-14-11(10)13/h2-5H,6H2,1H3,(H,15,17).
What are the key properties of 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide?
2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 311.75 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).