ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C17H18N4O3S2 — CID 2238942

IUPACethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(C)c1C
InChIInChI=1S/C17H18N4O3S2/c1-4-24-16(23)14-10(2)11(3)26-15(14)18-13(22)9-25-17-20-19-12-7-5-6-8-21(12)17/h5-8H,4,9H2,1-3H3,(H,18,22)
InChIKeyNNCKIFIZVOFMOH-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.32
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2238942) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2238942
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Nameethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(C)c1C
InChIInChI=1S/C17H18N4O3S2/c1-4-24-16(23)14-10(2)11(3)26-15(14)18-13(22)9-25-17-20-19-12-7-5-6-8-21(12)17/h5-8H,4,9H2,1-3H3,(H,18,22)
InChIKeyNNCKIFIZVOFMOH-UHFFFAOYSA-N
XLogP3.32
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2238942) is ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is NNCKIFIZVOFMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-4-24-16(23)14-10(2)11(3)26-15(14)18-13(22)9-25-17-20-19-12-7-5-6-8-21(12)17/h5-8H,4,9H2,1-3H3,(H,18,22).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2238942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).