prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate

C22H24N2O4S — CID 7109469

IUPACprop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C(SCC(=O)OCC)C(C#N)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H24N2O4S/c1-5-11-28-22(26)19-15(4)24-21(29-13-18(25)27-6-2)17(12-23)20(19)16-9-7-14(3)8-10-16/h5,7-10,17,20H,1,6,11,13H2,2-4H3/t17?,20-/m0/s1
InChIKeyLBBQNRRUZRRXST-OZBJMMHXSA-N
MW412.51 g/mol
LogP3.93
Rot. Bonds7

About prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate

prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 7109469) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
PubChem CID7109469
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nameprop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C(SCC(=O)OCC)C(C#N)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C22H24N2O4S/c1-5-11-28-22(26)19-15(4)24-21(29-13-18(25)27-6-2)17(12-23)20(19)16-9-7-14(3)8-10-16/h5,7-10,17,20H,1,6,11,13H2,2-4H3/t17?,20-/m0/s1
InChIKeyLBBQNRRUZRRXST-OZBJMMHXSA-N
XLogP3.93
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate (CID 7109469) is prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=C(C)N=C(SCC(=O)OCC)C(C#N)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is LBBQNRRUZRRXST-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-5-11-28-22(26)19-15(4)24-21(29-13-18(25)27-6-2)17(12-23)20(19)16-9-7-14(3)8-10-16/h5,7-10,17,20H,1,6,11,13H2,2-4H3/t17?,20-/m0/s1.
What are the key properties of prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate?
prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 7109469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).