5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

C16H13N3O3S — CID 803830

IUPAC5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C16H13N3O3S/c1-10-15(11(2)20)7-13(8-17)16(18-10)23-9-12-3-5-14(6-4-12)19(21)22/h3-7H,9H2,1-2H3
InChIKeySKNPVPYUCZMRJG-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.66
Rot. Bonds5

About 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 803830) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID803830
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCc2ccc([N+](=O)[O-])cc2)nc1C
InChIInChI=1S/C16H13N3O3S/c1-10-15(11(2)20)7-13(8-17)16(18-10)23-9-12-3-5-14(6-4-12)19(21)22/h3-7H,9H2,1-2H3
InChIKeySKNPVPYUCZMRJG-UHFFFAOYSA-N
XLogP3.66
TPSA96.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
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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Related Compounds

4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile
CID 736358
5-Acetyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-methylpyridine-3-carbonitrile
CID 657971
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Acetyl-6-methyl-2-[(3-methylbutyl)thio]nicotinonitrile
CID 972528
5-Acetyl-6-methyl-2-(propylsulfanyl)nicotinonitrile
CID 2767378
5-Acetyl-2-(benzylsulfanyl)-6-methylnicotinonitrile
CID 563832
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 570011
6-Methyl-2-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4202332
5-Acetyl-2-(butylthio)-6-methylnicotinonitrile
CID 2059122
5-Acetyl-2-(ethylsulfanyl)-6-methylpyridine-3-carbonitrile
CID 613241
N-(4-Acetyl-phenyl)-2-(3-cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetamide
CID 609573

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 803830) is 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCc2ccc([N+](=O)[O-])cc2)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is SKNPVPYUCZMRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-10-15(11(2)20)7-13(8-17)16(18-10)23-9-12-3-5-14(6-4-12)19(21)22/h3-7H,9H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 327.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 803830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).