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

C15H13N3O2S — CID 700735

IUPAC(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccccc1[C@@H]1C(C#N)=C(SC)NC(=O)[C@H]1C#N
InChIInChI=1S/C15H13N3O2S/c1-20-12-6-4-3-5-9(12)13-10(7-16)14(19)18-15(21-2)11(13)8-17/h3-6,10,13H,1-2H3,(H,18,19)/t10-,13-/m0/s1
InChIKeyUUKFZGULEZTPDN-GWCFXTLKSA-N
MW299.36 g/mol
LogP2.15
Rot. Bonds3

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

(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (PubChem CID 700735) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
PubChem CID700735
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
SMILESCOc1ccccc1[C@@H]1C(C#N)=C(SC)NC(=O)[C@H]1C#N
InChIInChI=1S/C15H13N3O2S/c1-20-12-6-4-3-5-9(12)13-10(7-16)14(19)18-15(21-2)11(13)8-17/h3-6,10,13H,1-2H3,(H,18,19)/t10-,13-/m0/s1
InChIKeyUUKFZGULEZTPDN-GWCFXTLKSA-N
XLogP2.15
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 7127246
methyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3239236
methyl (3R,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253812
methyl (3S,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253814
6-benzylsulfanyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 3340967
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457215
acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126477283
ethyl 5-cyano-4-(2-fluorophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2909382
ethyl (3R,4S)-5-cyano-4-(2-iodophenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1049118
ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 4134817
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
(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607007

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile (CID 700735) is (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is COc1ccccc1[C@@H]1C(C#N)=C(SC)NC(=O)[C@H]1C#N.
What is the InChIKey of (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is UUKFZGULEZTPDN-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-12-6-4-3-5-9(12)13-10(7-16)14(19)18-15(21-2)11(13)8-17/h3-6,10,13H,1-2H3,(H,18,19)/t10-,13-/m0/s1.
What are the key properties of (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile?
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 299.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 700735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).