2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide

C13H11N3O3S — CID 926631

IUPAC2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O3S/c1-20-13-11(6-3-7-14-13)12(17)15-9-4-2-5-10(8-9)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyMHDHWPHGFDQYLS-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.96
Rot. Bonds4

About 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide

2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide (PubChem CID 926631) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
PubChem CID926631
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
SMILESCSc1ncccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O3S/c1-20-13-11(6-3-7-14-13)12(17)15-9-4-2-5-10(8-9)16(18)19/h2-8H,1H3,(H,15,17)
InChIKeyMHDHWPHGFDQYLS-UHFFFAOYSA-N
XLogP2.96
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

N-(3-bromophenyl)-2-methylsulfanylpyridine-3-carboxamide
CID 926519
2-[3-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]acetic acid
CID 65346541
2-fluoro-N-(3-nitrophenyl)benzamide
CID 531938
2,3-difluoro-N-(3-nitrophenyl)pyridine-4-carboxamide
CID 105380312
N-[3-(diethylsulfamoyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 4043210
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
2-hydroxy-4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoic acid
CID 43171833
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 4290143
N-(3-nitrophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 12894406
2-amino-3-fluoro-N-(3-nitrophenyl)benzamide
CID 62650434
N-(4-acetamido-3-methylphenyl)-2-methylsulfanylpyridine-3-carboxamide
CID 46550282

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide (CID 926631) is 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide is CSc1ncccc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide?
The InChIKey is MHDHWPHGFDQYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-20-13-11(6-3-7-14-13)12(17)15-9-4-2-5-10(8-9)16(18)19/h2-8H,1H3,(H,15,17).
What are the key properties of 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide?
2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide has a molecular weight of 289.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 926631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).