ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate

C13H15N5O2S2 — CID 8988184

IUPACethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nncn1CC
InChIInChI=1S/C13H15N5O2S2/c1-3-18-7-16-17-13(18)21-6-9-8(5-14)11(15)22-10(9)12(19)20-4-2/h7H,3-4,6,15H2,1-2H3
InChIKeyHCLZXBJMZOIRBI-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.28
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 8988184) has the molecular formula C13H15N5O2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
PubChem CID8988184
Molecular FormulaC13H15N5O2S2
Molecular Weight337.43 g/mol
Exact Mass337.07
IUPAC Nameethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nncn1CC
InChIInChI=1S/C13H15N5O2S2/c1-3-18-7-16-17-13(18)21-6-9-8(5-14)11(15)22-10(9)12(19)20-4-2/h7H,3-4,6,15H2,1-2H3
InChIKeyHCLZXBJMZOIRBI-UHFFFAOYSA-N
XLogP2.28
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-amino-4-cyano-3-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7432165
ethyl 5-amino-4-cyano-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 7895521
ethyl 5-amino-4-cyano-3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 7646894
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CID 40507025
ethyl 5-amino-4-cyano-3-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16603028
ethyl 5-amino-4-cyano-3-[(1-propan-2-ylbenzimidazol-2-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 22108979
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CID 46661407
ethyl 5-amino-4-cyano-3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate
CID 16603375
ethyl 5-amino-4-cyano-3-(naphthalen-2-ylsulfanylmethyl)thiophene-2-carboxylate
CID 7402900
ethyl 5-amino-4-cyano-3-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 8911065
ethyl 5-amino-4-cyano-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 16507053
ethyl 5-amino-4-cyano-3-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate (CID 8988184) is ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nncn1CC.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is HCLZXBJMZOIRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S2/c1-3-18-7-16-17-13(18)21-6-9-8(5-14)11(15)22-10(9)12(19)20-4-2/h7H,3-4,6,15H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 337.43 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 8988184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).