ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate

C15H13N5O2S2 — CID 2457128

IUPACethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc2ccccn12
InChIInChI=1S/C15H13N5O2S2/c1-2-22-14(21)12-10(9(7-16)13(17)24-12)8-23-15-19-18-11-5-3-4-6-20(11)15/h3-6H,2,8,17H2,1H3
InChIKeyNWDVCKWTNOTUPZ-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.71
Rot. Bonds5

About ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate (PubChem CID 2457128) has the molecular formula C15H13N5O2S2 and a molecular weight of 359.44 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate
PubChem CID2457128
Molecular FormulaC15H13N5O2S2
Molecular Weight359.44 g/mol
Exact Mass359.05
IUPAC Nameethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1nnc2ccccn12
InChIInChI=1S/C15H13N5O2S2/c1-2-22-14(21)12-10(9(7-16)13(17)24-12)8-23-15-19-18-11-5-3-4-6-20(11)15/h3-6H,2,8,17H2,1H3
InChIKeyNWDVCKWTNOTUPZ-UHFFFAOYSA-N
XLogP2.71
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 2-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1189921
Ethyl 4-(4-methylphenyl)-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}propanamido)thiophene-3-carboxylate
CID 1281408
ethyl 4-cyano-3-methyl-5-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2948527
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 1536919
ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2320258
Ethyl 5-amino-4-cyano-3-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]thiophene-2-carboxylate
CID 4853690
Methyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 44117836
Ethyl 2-(3-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)propanamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2938455
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 2939490
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1280499
Methyl 3-[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methyl]thiophene-2-carboxylate
CID 177662481

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate (CID 2457128) is ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc2ccccn12.
What is the InChIKey of ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate?
The InChIKey is NWDVCKWTNOTUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S2/c1-2-22-14(21)12-10(9(7-16)13(17)24-12)8-23-15-19-18-11-5-3-4-6-20(11)15/h3-6H,2,8,17H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate has a molecular weight of 359.44 g/mol, XLogP of 2.71, 5 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-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2457128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).