ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate

C13H13N5O3S2 — CID 2193853

IUPACethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C
InChIInChI=1S/C13H13N5O3S2/c1-3-21-12(20)10-7(2)8(4-14)11(23-10)17-9(19)5-22-13-15-6-16-18-13/h6H,3,5H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyFEKPSHIGMBOTHA-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.95
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 2193853) has the molecular formula C13H13N5O3S2 and a molecular weight of 351.41 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID2193853
Molecular FormulaC13H13N5O3S2
Molecular Weight351.41 g/mol
Exact Mass351.05
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C
InChIInChI=1S/C13H13N5O3S2/c1-3-21-12(20)10-7(2)8(4-14)11(23-10)17-9(19)5-22-13-15-6-16-18-13/h6H,3,5H2,1-2H3,(H,17,19)(H,15,16,18)
InChIKeyFEKPSHIGMBOTHA-UHFFFAOYSA-N
XLogP1.95
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1265472
ethyl 4,5-dimethyl-2-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2204965
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24687381
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24982846
ethyl 5-acetyl-4-methyl-2-{[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 1797289
methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2999701
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 16281285
dimethyl 5-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2562780
ethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2998932
methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 8706337
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4H-1,2,4-triazol-4-ylcarbamothioyl)amino]thiophene-3-carboxylate
CID 2212063
ethyl 2-(2-((5-amino-1H-1,2,4-triazol-3-yl)thio)acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 1589744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate (CID 2193853) is ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is FEKPSHIGMBOTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S2/c1-3-21-12(20)10-7(2)8(4-14)11(23-10)17-9(19)5-22-13-15-6-16-18-13/h6H,3,5H2,1-2H3,(H,17,19)(H,15,16,18).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2193853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).