ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate

C12H12N2O3S — CID 55182732

IUPACethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C12H12N2O3S/c1-2-16-12(15)10-13-11(17-14-10)9-6-7-4-3-5-8(7)18-9/h6H,2-5H2,1H3
InChIKeyDUWNPBSMRNKPKK-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.46
Rot. Bonds3

About ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 55182732) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID55182732
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc3c(s2)CCC3)n1
InChIInChI=1S/C12H12N2O3S/c1-2-16-12(15)10-13-11(17-14-10)9-6-7-4-3-5-8(7)18-9/h6H,2-5H2,1H3
InChIKeyDUWNPBSMRNKPKK-UHFFFAOYSA-N
XLogP2.46
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62645545
2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61326729
2-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325270
[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61326220
[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660476
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855729
ethyl 5-(3,5-dimethylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63379679
N-[[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342741
1-[5-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096145
ethyl 5-(3,5-diaminophenyl)-1,2,4-oxadiazole-3-carboxylate
CID 114003779
ethyl 5-(3-chloro-5-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 81324814
dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953631

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate (CID 55182732) is ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(-c2cc3c(s2)CCC3)n1.
What is the InChIKey of ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is DUWNPBSMRNKPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-2-16-12(15)10-13-11(17-14-10)9-6-7-4-3-5-8(7)18-9/h6H,2-5H2,1H3.
What are the key properties of ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 55182732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).