2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide

C21H19N3O4S — CID 24682053

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1C
InChIInChI=1S/C21H19N3O4S/c1-13-5-7-17(10-14(13)2)29-21-18(4-3-9-22-21)20(26)23-12-15-11-16(24(27)28)6-8-19(15)25/h3-11,25H,12H2,1-2H3,(H,23,26)
InChIKeyUANNMXZDXLHHQF-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.39
Rot. Bonds6

About 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide

2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide (PubChem CID 24682053) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide
PubChem CID24682053
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1C
InChIInChI=1S/C21H19N3O4S/c1-13-5-7-17(10-14(13)2)29-21-18(4-3-9-22-21)20(26)23-12-15-11-16(24(27)28)6-8-19(15)25/h3-11,25H,12H2,1-2H3,(H,23,26)
InChIKeyUANNMXZDXLHHQF-UHFFFAOYSA-N
XLogP4.39
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide (CID 24682053) is 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is UANNMXZDXLHHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-5-7-17(10-14(13)2)29-21-18(4-3-9-22-21)20(26)23-12-15-11-16(24(27)28)6-8-19(15)25/h3-11,25H,12H2,1-2H3,(H,23,26).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide?
2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-hydroxy-5-nitrophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 24682053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).