prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate

C20H22N2O3S — CID 660626

IUPACprop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIInChI=1S/C20H22N2O3S/c1-5-11-25-20(23)17-13(3)22-19(26-4)16(12-21)18(17)14-7-9-15(10-8-14)24-6-2/h5,7-10,18,22H,1,6,11H2,2-4H3
InChIKeyMVXCHTFHIZMSFQ-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.87
Rot. Bonds7

About prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 660626) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID660626
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Nameprop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccc(OCC)cc1
InChIInChI=1S/C20H22N2O3S/c1-5-11-25-20(23)17-13(3)22-19(26-4)16(12-21)18(17)14-7-9-15(10-8-14)24-6-2/h5,7-10,18,22H,1,6,11H2,2-4H3
InChIKeyMVXCHTFHIZMSFQ-UHFFFAOYSA-N
XLogP3.87
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(p-methoxyphenyl)-2,6-dimethyl-, diethyl ester
CID 97201
Ethyl {[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 646814
Ethyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-thioxo-1,6-dihydro-3-pyridinecarboxylate
CID 3004982
Diethyl 4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1547865
Dimethyl 4-[4-(benzyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 985408
4-(4-Methoxyphenyl)-7,7-dimethyl-2-(methylthio)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661713
4-(4-Ethoxyphenyl)-6-oxo-2-(prop-2-en-1-ylsulfanyl)-1,4,5,6-tetrahydropyridine-3-carbonitrile
CID 2855874
Bis(prop-2-enyl) 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2892105
Prop-2-en-1-yl 5-cyano-6-[(2-ethoxy-2-oxoethyl)sulfanyl]-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 2999140
Methyl {[3-cyano-4-(3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3120891
Butyl {[3,5-dicyano-4-(2-ethoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]thio}acetate
CID 3236609
2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile
CID 2839322

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate (CID 660626) is prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1ccc(OCC)cc1.
What is the InChIKey of prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MVXCHTFHIZMSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-5-11-25-20(23)17-13(3)22-19(26-4)16(12-21)18(17)14-7-9-15(10-8-14)24-6-2/h5,7-10,18,22H,1,6,11H2,2-4H3.
What are the key properties of prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-methylsulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 660626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).