(4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

C17H13FN2O2S — CID 126134452

IUPAC(4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccc(F)cc2)NC(=O)C[C@H]1c1ccco1
InChIInChI=1S/C17H13FN2O2S/c18-12-5-3-11(4-6-12)10-23-17-14(9-19)13(8-16(21)20-17)15-2-1-7-22-15/h1-7,13H,8,10H2,(H,20,21)/t13-/m1/s1
InChIKeyRRQTVTDVEAADJH-CYBMUJFWSA-N
MW328.37 g/mol
LogP3.69
Rot. Bonds4

About (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile

(4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126134452) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126134452
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name(4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccc(F)cc2)NC(=O)C[C@H]1c1ccco1
InChIInChI=1S/C17H13FN2O2S/c18-12-5-3-11(4-6-12)10-23-17-14(9-19)13(8-16(21)20-17)15-2-1-7-22-15/h1-7,13H,8,10H2,(H,20,21)/t13-/m1/s1
InChIKeyRRQTVTDVEAADJH-CYBMUJFWSA-N
XLogP3.69
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile with MolForge

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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
2-(Hexylthio)-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 654104
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
2-(3-Cyano-4-furan-2-yl-6-oxo-1,4,5,6-tetrahydro-pyridin-2-ylsulfanyl)-N-phenyl-acetamide
CID 2841219
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

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126134452) is (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCc2ccc(F)cc2)NC(=O)C[C@H]1c1ccco1.
What is the InChIKey of (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is RRQTVTDVEAADJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H13FN2O2S/c18-12-5-3-11(4-6-12)10-23-17-14(9-19)13(8-16(21)20-17)15-2-1-7-22-15/h1-7,13H,8,10H2,(H,20,21)/t13-/m1/s1.
What are the key properties of (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 328.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126134452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).