prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

C16H16N2O2S2 — CID 5094345

IUPACprop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cccs1
InChIInChI=1S/C16H16N2O2S2/c1-4-7-20-16(19)13-10(2)18-15(21-3)11(9-17)14(13)12-6-5-8-22-12/h4-6,8,14,18H,1,7H2,2-3H3
InChIKeyOEJPXQQXGOUZEV-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.54
Rot. Bonds5

About prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 5094345) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID5094345
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Nameprop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cccs1
InChIInChI=1S/C16H16N2O2S2/c1-4-7-20-16(19)13-10(2)18-15(21-3)11(9-17)14(13)12-6-5-8-22-12/h4-6,8,14,18H,1,7H2,2-3H3
InChIKeyOEJPXQQXGOUZEV-UHFFFAOYSA-N
XLogP3.54
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 5094345) is prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cccs1.
What is the InChIKey of prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OEJPXQQXGOUZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-4-7-20-16(19)13-10(2)18-15(21-3)11(9-17)14(13)12-6-5-8-22-12/h4-6,8,14,18H,1,7H2,2-3H3.
What are the key properties of prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-cyano-2-methyl-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 5094345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).