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

C17H13FN2O2S — CID 126134458

IUPAC(4S)-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-/m0/s1
InChIKeyRRQTVTDVEAADJH-ZDUSSCGKSA-N
MW328.37 g/mol
LogP3.69
Rot. Bonds4

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

(4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126134458) has the molecular formula C17H13FN2O2S and a molecular weight of 328.37 g/mol. Its IUPAC name is (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126134458
Molecular FormulaC17H13FN2O2S
Molecular Weight328.37 g/mol
Exact Mass328.07
IUPAC Name(4S)-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-/m0/s1
InChIKeyRRQTVTDVEAADJH-ZDUSSCGKSA-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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126134458) is (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-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 (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is RRQTVTDVEAADJH-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-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 (4S)-6-[(4-fluorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126134458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).