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

C18H18N4O3S2 — CID 1186801

IUPACmethyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CCC2
InChIInChI=1S/C18H18N4O3S2/c1-25-17(24)15-11-5-4-6-12(11)27-16(15)19-14(23)8-10-26-18-21-20-13-7-2-3-9-22(13)18/h2-3,7,9H,4-6,8,10H2,1H3,(H,19,23)
InChIKeyMHHFYIVNRIVYPQ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.19
Rot. Bonds6

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

methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 1186801) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID1186801
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Namemethyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CCC2
InChIInChI=1S/C18H18N4O3S2/c1-25-17(24)15-11-5-4-6-12(11)27-16(15)19-14(23)8-10-26-18-21-20-13-7-2-3-9-22(13)18/h2-3,7,9H,4-6,8,10H2,1H3,(H,19,23)
InChIKeyMHHFYIVNRIVYPQ-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 1186801) is methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2nnc3ccccn23)sc2c1CCC2.
What is the InChIKey of methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MHHFYIVNRIVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-25-17(24)15-11-5-4-6-12(11)27-16(15)19-14(23)8-10-26-18-21-20-13-7-2-3-9-22(13)18/h2-3,7,9H,4-6,8,10H2,1H3,(H,19,23).
What are the key properties of methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-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 methyl 2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 1186801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).