6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C17H22N2O2S — CID 654104

IUPAC6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1
InChIInChI=1S/C17H22N2O2S/c1-3-4-5-6-9-22-17-14(11-18)13(10-16(20)19-17)15-8-7-12(2)21-15/h7-8,13H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyGZQWTMNUGUESAA-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.24
Rot. Bonds7

About 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 654104) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID654104
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCCCCCSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1
InChIInChI=1S/C17H22N2O2S/c1-3-4-5-6-9-22-17-14(11-18)13(10-16(20)19-17)15-8-7-12(2)21-15/h7-8,13H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyGZQWTMNUGUESAA-UHFFFAOYSA-N
XLogP4.24
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cambridge id 5691179
CID 2862223
6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855537
Benzyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3128172
4-(Furan-2-yl)-5-oxo-2-((2-oxo-2-phenylethyl)thio)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661645
4-(Furan-2-yl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661658
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-YL)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 2862219
4-(2-Furyl)-7,7-dimethyl-2-{[2-(4-methylphenyl)-2-oxoethyl]thio}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2951764
Methyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3120900
ethyl 2-[[5-cyano-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3142290
CID 4779845
CID 4779845
2-(Ethylsulfanyl)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 3801957
2,6-diamino-4-(5-methylfuran-2-yl)-4H-thiopyran-3,5-dicarbonitrile
CID 679340

Frequently Asked Questions

What is the IUPAC name of 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 654104) is 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is CCCCCCSC1=C(C#N)C(c2ccc(C)o2)CC(=O)N1.
What is the InChIKey of 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is GZQWTMNUGUESAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-3-4-5-6-9-22-17-14(11-18)13(10-16(20)19-17)15-8-7-12(2)21-15/h7-8,13H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 318.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 654104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).