ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate

C13H12N2O2S2 — CID 174986884

IUPACethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C#N)C(S)NC(c2cccs2)=C1
InChIInChI=1S/C13H12N2O2S2/c1-2-17-13(16)8-6-10(11-4-3-5-19-11)15-12(18)9(8)7-14/h3-6,12,15,18H,2H2,1H3
InChIKeyCLWMZVJWLJFNBF-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.33
Rot. Bonds3

About ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate

ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate (PubChem CID 174986884) has the molecular formula C13H12N2O2S2 and a molecular weight of 292.39 g/mol. Its IUPAC name is ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate
PubChem CID174986884
Molecular FormulaC13H12N2O2S2
Molecular Weight292.39 g/mol
Exact Mass292.03
IUPAC Nameethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C#N)C(S)NC(c2cccs2)=C1
InChIInChI=1S/C13H12N2O2S2/c1-2-17-13(16)8-6-10(11-4-3-5-19-11)15-12(18)9(8)7-14/h3-6,12,15,18H,2H2,1H3
InChIKeyCLWMZVJWLJFNBF-UHFFFAOYSA-N
XLogP2.33
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2797847
Ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852394
Ethyl 3-cyano-4-oxo-2-(1-thiophen-2-ylethylamino)quinolizine-1-carboxylate
CID 23046122
ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
CID 118050692
methyl (Z)-3-(prop-2-enylamino)-3-thiophen-2-ylprop-2-enoate
CID 176895458
Methyl 3-cyano-6-(thiophen-2-yl)-2-thioxo-1,2-dihydropyridine-4-carboxylate
CID 948335
Ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 3299221
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
CID 9170926
ethyl 5-cyano-2-methyl-6-sulfanylidene-1-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]pyridine-3-carboxylate
CID 9170933
ethyl (2Z)-2-(5,6-dihydro-4H-thieno[2,3-c]pyridin-7-ylidene)acetate
CID 10911170
Methyl 2-hydroxy-6-(thiophen-2-yl)pyrimidin-4-carboxylate
CID 91873028
Methyl 3-cyano-2-hydroxy-6-(thiophen-2-yl)pyridine-4-carboxylate
CID 91873036

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate (CID 174986884) is ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate is CCOC(=O)C1=C(C#N)C(S)NC(c2cccs2)=C1.
What is the InChIKey of ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate?
The InChIKey is CLWMZVJWLJFNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S2/c1-2-17-13(16)8-6-10(11-4-3-5-19-11)15-12(18)9(8)7-14/h3-6,12,15,18H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate?
ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate has a molecular weight of 292.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate is sourced from PubChem (CID 174986884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).