[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H17N5O5S — CID 2563190

IUPAC[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)ccn3n2)sc2c1CCC2
InChIInChI=1S/C18H17N5O5S/c1-9-6-7-23-18(19-9)21-14(22-23)17(26)28-8-12(24)20-15-13(16(25)27-2)10-4-3-5-11(10)29-15/h6-7H,3-5,8H2,1-2H3,(H,20,24)
InChIKeyHHHPCIBHINRNCF-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.57
Rot. Bonds5

About [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2563190) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2563190
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)ccn3n2)sc2c1CCC2
InChIInChI=1S/C18H17N5O5S/c1-9-6-7-23-18(19-9)21-14(22-23)17(26)28-8-12(24)20-15-13(16(25)27-2)10-4-3-5-11(10)29-15/h6-7H,3-5,8H2,1-2H3,(H,20,24)
InChIKeyHHHPCIBHINRNCF-UHFFFAOYSA-N
XLogP1.57
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2563190) is [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)ccn3n2)sc2c1CCC2.
What is the InChIKey of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is HHHPCIBHINRNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-9-6-7-23-18(19-9)21-14(22-23)17(26)28-8-12(24)20-15-13(16(25)27-2)10-4-3-5-11(10)29-15/h6-7H,3-5,8H2,1-2H3,(H,20,24).
What are the key properties of [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 415.43 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2563190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).