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

C15H13N5O3S — CID 821903

IUPACmethyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCC2
InChIInChI=1S/C15H13N5O3S/c1-23-14(22)10-8-4-2-5-9(8)24-13(10)18-12(21)11-17-15-16-6-3-7-20(15)19-11/h3,6-7H,2,4-5H2,1H3,(H,18,21)
InChIKeyPMBIDMKSDWOTCS-UHFFFAOYSA-N
MW343.37 g/mol
LogP1.71
Rot. Bonds3

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

methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 821903) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID821903
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Namemethyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCC2
InChIInChI=1S/C15H13N5O3S/c1-23-14(22)10-8-4-2-5-9(8)24-13(10)18-12(21)11-17-15-16-6-3-7-20(15)19-11/h3,6-7H,2,4-5H2,1H3,(H,18,21)
InChIKeyPMBIDMKSDWOTCS-UHFFFAOYSA-N
XLogP1.71
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-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
methyl 2-(2-{1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 2392583
methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1093927
2-Ethyl 4-propan-2-yl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 2056740
2-Ethyl 4-methyl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 3148779
Propyl 5-carbamoyl-2-(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-2-ylcarbonylamino)-4-methylthiophene-3-carboxylate
CID 3148782
2-Ethyl 4-propyl 3-methyl-5-[([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)amino]thiophene-2,4-dicarboxylate
CID 3148778
Methyl 5-(diethylcarbamoyl)-4-methyl-2-{[1,2,4]triazolo[1,5-A]pyrimidine-2-amido}thiophene-3-carboxylate
CID 15991397
Ethyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093928
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
Methyl 2-({[7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1093926
Methyl 2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111157

Frequently Asked Questions

What is the IUPAC name of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 821903) is methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2nc3ncccn3n2)sc2c1CCC2.
What is the InChIKey of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is PMBIDMKSDWOTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-23-14(22)10-8-4-2-5-9(8)24-13(10)18-12(21)11-17-15-16-6-3-7-20(15)19-11/h3,6-7H,2,4-5H2,1H3,(H,18,21).
What are the key properties of methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 343.37 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 821903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).