5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

C16H16N2O2S — CID 10968598

IUPAC5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C(C)=O)=C(C)NC(=S)C2C#N)cc1
InChIInChI=1S/C16H16N2O2S/c1-9-14(10(2)19)15(13(8-17)16(21)18-9)11-4-6-12(20-3)7-5-11/h4-7,13,15H,1-3H3,(H,18,21)
InChIKeyKUFWDRDAUSXXAD-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.71
Rot. Bonds3

About 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile

5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 10968598) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID10968598
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C(C)=O)=C(C)NC(=S)C2C#N)cc1
InChIInChI=1S/C16H16N2O2S/c1-9-14(10(2)19)15(13(8-17)16(21)18-9)11-4-6-12(20-3)7-5-11/h4-7,13,15H,1-3H3,(H,18,21)
InChIKeyKUFWDRDAUSXXAD-UHFFFAOYSA-N
XLogP2.71
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363281
ethyl (3S,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363284
5-acetyl-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 71501099
3-acetyl-4-(4-methoxyphenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955184
5-(4-methoxyphenyl)-2,4,7-trioxo-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 46196754
(4S)-4-(4-methoxyphenyl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 701436
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
6-amino-4-(4-chlorophenyl)-5-cyano-N-(4-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carboxamide
CID 3992824
(4S)-4-[4-(cyanomethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8872102
1-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2976736
5-(iminomethylidene)-4-(4-methoxyphenyl)-2-methyl-N-phenyl-6-sulfanylidene-1,4-dihydropyridine-3-carboxamide
CID 176527269
(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 10968598) is 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is COc1ccc(C2C(C(C)=O)=C(C)NC(=S)C2C#N)cc1.
What is the InChIKey of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is KUFWDRDAUSXXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-9-14(10(2)19)15(13(8-17)16(21)18-9)11-4-6-12(20-3)7-5-11/h4-7,13,15H,1-3H3,(H,18,21).
What are the key properties of 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile?
5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 300.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 10968598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).