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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Related Compounds

prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
CID 7109475
methyl 2-[[(4S)-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinolin-2-yl]sulfanyl]acetate
CID 7072063
(4R)-2-(2-amino-2-oxoethyl)sulfanyl-3-cyano-4-(4-ethoxyphenyl)-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide
CID 6983754
prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
CID 123983825
3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
CID 91182231
ethyl (3R,4S)-3-cyano-2-(dicyanomethylidene)-6-methyl-4-(4-methylphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 97037283
(4S)-3-cyano-6-methyl-N,4-diphenyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7070894
ethyl (4R,4aR)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7318493
prop-2-enyl (4R)-5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28593843
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458754
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 7458707
ethyl (3R,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363281

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).