ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C18H18N4O3S2 — CID 2320258

IUPACethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2
InChIInChI=1S/C18H18N4O3S2/c1-2-25-17(24)15-11-6-5-7-12(11)27-16(15)19-14(23)10-26-18-21-20-13-8-3-4-9-22(13)18/h3-4,8-9H,2,5-7,10H2,1H3,(H,19,23)
InChIKeyWFBLZSCTYPLRQL-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.19
Rot. Bonds6

About ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2320258) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2320258
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Nameethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2
InChIInChI=1S/C18H18N4O3S2/c1-2-25-17(24)15-11-6-5-7-12(11)27-16(15)19-14(23)10-26-18-21-20-13-8-3-4-9-22(13)18/h3-4,8-9H,2,5-7,10H2,1H3,(H,19,23)
InChIKeyWFBLZSCTYPLRQL-UHFFFAOYSA-N
XLogP3.19
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is WFBLZSCTYPLRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-2-25-17(24)15-11-6-5-7-12(11)27-16(15)19-14(23)10-26-18-21-20-13-8-3-4-9-22(13)18/h3-4,8-9H,2,5-7,10H2,1H3,(H,19,23).
What are the key properties of ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2320258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).