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

C17H18N2O2S2 — CID 2961987

IUPACethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C17H18N2O2S2/c1-4-8-17(10-18)14(12-7-6-9-23-12)13(15(20)21-5-2)11(3)19-16(17)22/h4,6-7,9,14H,1,5,8H2,2-3H3,(H,19,22)
InChIKeyOBNQAGAKVGGLCA-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.69
Rot. Bonds5

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

ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 2961987) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID2961987
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Nameethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1cccs1
InChIInChI=1S/C17H18N2O2S2/c1-4-8-17(10-18)14(12-7-6-9-23-12)13(15(20)21-5-2)11(3)19-16(17)22/h4,6-7,9,14H,1,5,8H2,2-3H3,(H,19,22)
InChIKeyOBNQAGAKVGGLCA-UHFFFAOYSA-N
XLogP3.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate
CID 3531348
Allyl 6-((2-amino-2-oxoethyl)thio)-5-cyano-2-methyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 3841907
Ethyl 2-methyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
CID 2859008
Ethyl 5-cyano-2-methyl-6-(2-propynylsulfanyl)-4-(2-thienyl)-1,4-dihydro-3-pyridinecarboxylate
CID 660539
Prop-2-en-1-yl 5-cyano-2-methyl-6-(methylsulfanyl)-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 5094345
Propyl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 651766
Methyl 5-cyano-6-ethylsulfanyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 660966
ethyl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 101075049
propan-2-yl 6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 127033951
Allyl 5-cyano-6-((2-ethoxy-2-oxoethyl)thio)-2-methyl-4-(thiophen-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 3849321
Ethyl 2,7,7-trimethyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2830971
Propan-2-yl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2869648

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate (CID 2961987) is ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is C=CCC1(C#N)C(=S)NC(C)=C(C(=O)OCC)C1c1cccs1.
What is the InChIKey of ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OBNQAGAKVGGLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-4-8-17(10-18)14(12-7-6-9-23-12)13(15(20)21-5-2)11(3)19-16(17)22/h4,6-7,9,14H,1,5,8H2,2-3H3,(H,19,22).
What are the key properties of ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-5-prop-2-enyl-6-sulfanylidene-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 2961987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).