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

C22H19N3O2S — CID 7127246

IUPAC(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(SCc2ccccc2)NC(=O)[C@H]1C#N
InChIInChI=1S/C22H19N3O2S/c1-2-27-19-11-7-6-10-16(19)20-17(12-23)21(26)25-22(18(20)13-24)28-14-15-8-4-3-5-9-15/h3-11,17,20H,2,14H2,1H3,(H,25,26)/t17-,20-/m0/s1
InChIKeyXBFVNOPMQNMMRZ-PXNSSMCTSA-N
MW389.48 g/mol
LogP4.11
Rot. Bonds6

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

(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (PubChem CID 7127246) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
PubChem CID7127246
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(SCc2ccccc2)NC(=O)[C@H]1C#N
InChIInChI=1S/C22H19N3O2S/c1-2-27-19-11-7-6-10-16(19)20-17(12-23)21(26)25-22(18(20)13-24)28-14-15-8-4-3-5-9-15/h3-11,17,20H,2,14H2,1H3,(H,25,26)/t17-,20-/m0/s1
InChIKeyXBFVNOPMQNMMRZ-PXNSSMCTSA-N
XLogP4.11
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_E(4)', 'substructure': 'N/A'}

Analyze (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 3340967
methyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1121441
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 700735
methyl (3R,4S)-6-benzylsulfanyl-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126338888
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
ethyl (3R,4R)-6-benzylsulfanyl-5-cyano-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 7768481
methyl (3S,4S)-6-benzylsulfanyl-4-(3-bromo-4-methoxyphenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126316713
ethyl 5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3242086
ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51399389

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (CID 7127246) is (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is CCOc1ccccc1[C@@H]1C(C#N)=C(SCc2ccccc2)NC(=O)[C@H]1C#N.
What is the InChIKey of (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is XBFVNOPMQNMMRZ-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-27-19-11-7-6-10-16(19)20-17(12-23)21(26)25-22(18(20)13-24)28-14-15-8-4-3-5-9-15/h3-11,17,20H,2,14H2,1H3,(H,25,26)/t17-,20-/m0/s1.
What are the key properties of (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 389.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 7127246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).