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

C17H13BrN2O2S — CID 126131599

IUPAC(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccc(Br)cc2)NC(=O)C[C@@H]1c1ccco1
InChIInChI=1S/C17H13BrN2O2S/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
InChIKeyMZNIXHQDKUZIMH-ZDUSSCGKSA-N
MW389.27 g/mol
LogP4.31
Rot. Bonds4

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

(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 126131599) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID126131599
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC Name(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccc(Br)cc2)NC(=O)C[C@@H]1c1ccco1
InChIInChI=1S/C17H13BrN2O2S/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
InChIKeyMZNIXHQDKUZIMH-ZDUSSCGKSA-N
XLogP4.31
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126317744
(4S)-4-(furan-2-yl)-2-oxo-6-(3-phenylpropylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126135076
(4R)-6-[(2,4-dichlorophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126144322
methyl 2-[[(4R)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 126148901
(4S)-5-acetyl-2-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 51453906
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[[(4S)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126138390
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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 126131599) is (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCc2ccc(Br)cc2)NC(=O)C[C@@H]1c1ccco1.
What is the InChIKey of (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is MZNIXHQDKUZIMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/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-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 389.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 126131599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).