N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide

C20H17N3O4S — CID 71462981

IUPACN-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc(C)nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O4S/c1-13-7-12-16(19(24)22-17-5-3-4-6-18(17)27-2)20(21-13)28-15-10-8-14(9-11-15)23(25)26/h3-12H,1-2H3,(H,22,24)
InChIKeyGCVMJFQVPBURHT-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.71
Rot. Bonds6

About N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide

N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide (PubChem CID 71462981) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide
PubChem CID71462981
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1ccc(C)nc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17N3O4S/c1-13-7-12-16(19(24)22-17-5-3-4-6-18(17)27-2)20(21-13)28-15-10-8-14(9-11-15)23(25)26/h3-12H,1-2H3,(H,22,24)
InChIKeyGCVMJFQVPBURHT-UHFFFAOYSA-N
XLogP4.71
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide (CID 71462981) is N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide is COc1ccccc1NC(=O)c1ccc(C)nc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide?
The InChIKey is GCVMJFQVPBURHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13-7-12-16(19(24)22-17-5-3-4-6-18(17)27-2)20(21-13)28-15-10-8-14(9-11-15)23(25)26/h3-12H,1-2H3,(H,22,24).
What are the key properties of N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide?
N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-6-methyl-2-(4-nitrophenyl)sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 71462981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).