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

C19H19ClN2O2S — CID 3776559

IUPACprop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2S/c1-4-10-24-19(23)16-12(3)22-18(25-5-2)15(11-21)17(16)13-6-8-14(20)9-7-13/h4,6-9,17,22H,1,5,10H2,2-3H3
InChIKeyLWDJLSSFONNLOV-UHFFFAOYSA-N
MW374.89 g/mol
LogP4.52
Rot. Bonds6

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

prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3776559) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID3776559
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Nameprop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2S/c1-4-10-24-19(23)16-12(3)22-18(25-5-2)15(11-21)17(16)13-6-8-14(20)9-7-13/h4,6-9,17,22H,1,5,10H2,2-3H3
InChIKeyLWDJLSSFONNLOV-UHFFFAOYSA-N
XLogP4.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 3776559) is prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC)=C(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LWDJLSSFONNLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c1-4-10-24-19(23)16-12(3)22-18(25-5-2)15(11-21)17(16)13-6-8-14(20)9-7-13/h4,6-9,17,22H,1,5,10H2,2-3H3.
What are the key properties of prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 374.89 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(4-chlorophenyl)-5-cyano-6-ethylsulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3776559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).