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

C22H24N2O6S — CID 2999140

IUPACprop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H24N2O6S/c1-5-9-30-22(27)19-13(3)24-21(31-12-18(26)29-6-2)15(11-23)20(19)14-7-8-16(25)17(10-14)28-4/h5,7-8,10,20,24-25H,1,6,9,12H2,2-4H3
InChIKeyAPRCGHVKPVNJRV-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.12
Rot. Bonds9

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

prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 2999140) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID2999140
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Nameprop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C22H24N2O6S/c1-5-9-30-22(27)19-13(3)24-21(31-12-18(26)29-6-2)15(11-23)20(19)14-7-8-16(25)17(10-14)28-4/h5,7-8,10,20,24-25H,1,6,9,12H2,2-4H3
InChIKeyAPRCGHVKPVNJRV-UHFFFAOYSA-N
XLogP3.12
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 2999140) is prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1ccc(O)c(OC)c1.
What is the InChIKey of prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is APRCGHVKPVNJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-5-9-30-22(27)19-13(3)24-21(31-12-18(26)29-6-2)15(11-23)20(19)14-7-8-16(25)17(10-14)28-4/h5,7-8,10,20,24-25H,1,6,9,12H2,2-4H3.
What are the key properties of prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 2999140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).