dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate

C14H13NO5S — CID 102953631

IUPACdimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2cc3c(s2)CCC3)oc1C(=O)OC
InChIInChI=1S/C14H13NO5S/c1-18-13(16)10-11(14(17)19-2)20-12(15-10)9-6-7-4-3-5-8(7)21-9/h6H,3-5H2,1-2H3
InChIKeyAVOXSIRASPSBRK-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.46
Rot. Bonds3

About dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate

dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate (PubChem CID 102953631) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate
PubChem CID102953631
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Namedimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2cc3c(s2)CCC3)oc1C(=O)OC
InChIInChI=1S/C14H13NO5S/c1-18-13(16)10-11(14(17)19-2)20-12(15-10)9-6-7-4-3-5-8(7)21-9/h6H,3-5H2,1-2H3
InChIKeyAVOXSIRASPSBRK-UHFFFAOYSA-N
XLogP2.46
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(methoxymethyl)-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114373926
methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199582
4-ethyl-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-oxazole-5-carboxylic acid
CID 104842572
ethyl 5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 55182732
dimethyl 2-(5-methyl-1,2-oxazol-3-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953712
methyl 2-methyl-5-[[methyl-[[5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]amino]methyl]furan-3-carboxylate
CID 112803345
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235343
dimethyl 2-(5-methylfuran-3-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953751
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953735
dimethyl 2-(4-bromophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953674

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate (CID 102953631) is dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate is COC(=O)c1nc(-c2cc3c(s2)CCC3)oc1C(=O)OC.
What is the InChIKey of dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate?
The InChIKey is AVOXSIRASPSBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-18-13(16)10-11(14(17)19-2)20-12(15-10)9-6-7-4-3-5-8(7)21-9/h6H,3-5H2,1-2H3.
What are the key properties of dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate?
dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate has a molecular weight of 307.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 102953631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).