(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

C25H20N2O2S — CID 6548523

IUPAC(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)C[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H20N2O2S/c26-16-23-22(15-24(28)27-25(23)30-17-18-8-3-1-4-9-18)19-10-7-13-21(14-19)29-20-11-5-2-6-12-20/h1-14,22H,15,17H2,(H,27,28)/t22-/m1/s1
InChIKeyWANZATQYARABCN-JOCHJYFZSA-N
MW412.51 g/mol
LogP5.75
Rot. Bonds6

About (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile

(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 6548523) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID6548523
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESN#CC1=C(SCc2ccccc2)NC(=O)C[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C25H20N2O2S/c26-16-23-22(15-24(28)27-25(23)30-17-18-8-3-1-4-9-18)19-10-7-13-21(14-19)29-20-11-5-2-6-12-20/h1-14,22H,15,17H2,(H,27,28)/t22-/m1/s1
InChIKeyWANZATQYARABCN-JOCHJYFZSA-N
XLogP5.75
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-benzylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 743878
(4R)-6-benzylsulfanyl-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 697822
(4R)-6-benzylsulfanyl-4-(2-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1068404
(4S)-4-(3-bromophenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126331325
(4R)-6-benzylsulfanyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126137791
(4R)-6-benzylsulfanyl-4-(5-methylthiophen-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 783347
6-ethylsulfanyl-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 4227132
(4S)-6-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 126317744
2-[[(4R)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872541
2-[[(4S)-5-cyano-4-(3-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 872542
4-(3-phenoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
CID 3115454
(4S)-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 988702

Frequently Asked Questions

What is the IUPAC name of (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 6548523) is (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is N#CC1=C(SCc2ccccc2)NC(=O)C[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is WANZATQYARABCN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H20N2O2S/c26-16-23-22(15-24(28)27-25(23)30-17-18-8-3-1-4-9-18)19-10-7-13-21(14-19)29-20-11-5-2-6-12-20/h1-14,22H,15,17H2,(H,27,28)/t22-/m1/s1.
What are the key properties of (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile?
(4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 412.51 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-benzylsulfanyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 6548523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).