(4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

C19H18N2O2S — CID 126135076

IUPAC(4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCCCc2ccccc2)NC(=O)C[C@@H]1c1ccco1
InChIInChI=1S/C19H18N2O2S/c20-13-16-15(17-9-4-10-23-17)12-18(22)21-19(16)24-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,21,22)/t15-/m0/s1
InChIKeyGSOQNKLADMNEBK-HNNXBMFYSA-N
MW338.43 g/mol
LogP3.98
Rot. Bonds6

About (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

(4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126135076) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126135076
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCCCc2ccccc2)NC(=O)C[C@@H]1c1ccco1
InChIInChI=1S/C19H18N2O2S/c20-13-16-15(17-9-4-10-23-17)12-18(22)21-19(16)24-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,21,22)/t15-/m0/s1
InChIKeyGSOQNKLADMNEBK-HNNXBMFYSA-N
XLogP3.98
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126131599
(4S)-4-(furan-2-yl)-6-[(4-methylphenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126138399
(4R)-6-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126150252
(4S)-6-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137393
(4R)-6-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137390
methyl 2-[[(4R)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 126148901
(4R)-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126144322
2-[[5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 3152582
2-[[(4R)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
CID 1314856
2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 1311024
(4S)-4-(furan-2-yl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7128627
6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2841126

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126135076) is (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCCCc2ccccc2)NC(=O)C[C@@H]1c1ccco1.
What is the InChIKey of (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is GSOQNKLADMNEBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c20-13-16-15(17-9-4-10-23-17)12-18(22)21-19(16)24-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 338.43 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126135076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).