prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate

C20H22N2O4S — CID 7109475

IUPACprop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C(SCC)C(C#N)[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-5-9-26-20(24)17-12(3)22-19(27-6-2)14(11-21)18(17)13-7-8-15(23)16(10-13)25-4/h5,7-8,10,14,18,23H,1,6,9H2,2-4H3/t14?,18-/m1/s1
InChIKeyRWJZQBHEMJNZFY-XPKAQORNSA-N
MW386.47 g/mol
LogP3.79
Rot. Bonds6

About prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate

prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 7109475) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID7109475
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameprop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C(SCC)C(C#N)[C@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H22N2O4S/c1-5-9-26-20(24)17-12(3)22-19(27-6-2)14(11-21)18(17)13-7-8-15(23)16(10-13)25-4/h5,7-8,10,14,18,23H,1,6,9H2,2-4H3/t14?,18-/m1/s1
InChIKeyRWJZQBHEMJNZFY-XPKAQORNSA-N
XLogP3.79
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate (CID 7109475) is prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=C(C)N=C(SCC)C(C#N)[C@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is RWJZQBHEMJNZFY-XPKAQORNSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-5-9-26-20(24)17-12(3)22-19(27-6-2)14(11-21)18(17)13-7-8-15(23)16(10-13)25-4/h5,7-8,10,14,18,23H,1,6,9H2,2-4H3/t14?,18-/m1/s1.
What are the key properties of prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 7109475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).