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

C19H14BrFN2OS — CID 126317744

IUPAC(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccc(Br)cc2)NC(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H14BrFN2OS/c20-14-5-1-12(2-6-14)11-25-19-17(10-22)16(9-18(24)23-19)13-3-7-15(21)8-4-13/h1-8,16H,9,11H2,(H,23,24)/t16-/m0/s1
InChIKeyBBZBBNZWZJBSCD-INIZCTEOSA-N
MW417.30 g/mol
LogP4.86
Rot. Bonds4

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

(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126317744) has the molecular formula C19H14BrFN2OS and a molecular weight of 417.30 g/mol. Its IUPAC name is (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126317744
Molecular FormulaC19H14BrFN2OS
Molecular Weight417.30 g/mol
Exact Mass416.00
IUPAC Name(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccc(Br)cc2)NC(=O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H14BrFN2OS/c20-14-5-1-12(2-6-14)11-25-19-17(10-22)16(9-18(24)23-19)13-3-7-15(21)8-4-13/h1-8,16H,9,11H2,(H,23,24)/t16-/m0/s1
InChIKeyBBZBBNZWZJBSCD-INIZCTEOSA-N
XLogP4.86
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126131599
4-(4-ethylphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3120838
2-[[4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2837347
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 720343
(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 988702
methyl 2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 740656
2-[[(4S)-4-(4-bromophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 1133844
(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878
2-[[5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2876005
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2213430
methyl 4-[(4S)-5-cyano-6-[(4-nitrophenyl)methylsulfanyl]-2-oxo-3,4-dihydro-1H-pyridin-4-yl]benzoate
CID 126316295

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126317744) is (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCc2ccc(Br)cc2)NC(=O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is BBZBBNZWZJBSCD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H14BrFN2OS/c20-14-5-1-12(2-6-14)11-25-19-17(10-22)16(9-18(24)23-19)13-3-7-15(21)8-4-13/h1-8,16H,9,11H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 417.30 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126317744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).