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

C19H20N2O4S2 — CID 3849321

IUPACprop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1cccs1
InChIInChI=1S/C19H20N2O4S2/c1-4-8-25-19(23)16-12(3)21-18(27-11-15(22)24-5-2)13(10-20)17(16)14-7-6-9-26-14/h4,6-7,9,17,21H,1,5,8,11H2,2-3H3
InChIKeyQGBACIVKDQDGIK-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.47
Rot. Bonds8

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

prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3849321) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID3849321
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Nameprop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1cccs1
InChIInChI=1S/C19H20N2O4S2/c1-4-8-25-19(23)16-12(3)21-18(27-11-15(22)24-5-2)13(10-20)17(16)14-7-6-9-26-14/h4,6-7,9,17,21H,1,5,8,11H2,2-3H3
InChIKeyQGBACIVKDQDGIK-UHFFFAOYSA-N
XLogP3.47
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 3849321) is prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SCC(=O)OCC)=C(C#N)C1c1cccs1.
What is the InChIKey of prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is QGBACIVKDQDGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-4-8-25-19(23)16-12(3)21-18(27-11-15(22)24-5-2)13(10-20)17(16)14-7-6-9-26-14/h4,6-7,9,17,21H,1,5,8,11H2,2-3H3.
What are the key properties of prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3849321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).