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

C18H18N2O3S — CID 5121157

IUPACprop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(S)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C18H18N2O3S/c1-4-9-23-18(21)15-11(2)20-17(24)14(10-19)16(15)12-5-7-13(22-3)8-6-12/h4-8,16,20,24H,1,9H2,2-3H3
InChIKeyHJRPHKGUPROXEP-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.05
Rot. Bonds5

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

prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 5121157) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID5121157
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Nameprop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(S)=C(C#N)C1c1ccc(OC)cc1
InChIInChI=1S/C18H18N2O3S/c1-4-9-23-18(21)15-11(2)20-17(24)14(10-19)16(15)12-5-7-13(22-3)8-6-12/h4-8,16,20,24H,1,9H2,2-3H3
InChIKeyHJRPHKGUPROXEP-UHFFFAOYSA-N
XLogP3.05
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 6-amino-5-cyano-4-(4-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4264900
prop-2-enyl (4S)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28868935
prop-2-enyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 155806187
prop-2-enyl (5S)-5-(4-methoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7168128
prop-2-enyl (4S)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28868864
bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34255501
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
prop-2-enyl 5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3733243
prop-2-enyl (4S)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 28869272

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 5121157) is prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(S)=C(C#N)C1c1ccc(OC)cc1.
What is the InChIKey of prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HJRPHKGUPROXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-4-9-23-18(21)15-11(2)20-17(24)14(10-19)16(15)12-5-7-13(22-3)8-6-12/h4-8,16,20,24H,1,9H2,2-3H3.
What are the key properties of prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 5121157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).