ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate

C13H16O3S — CID 159834354

IUPACethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate
SMILESCCOC(=O)CC1CCCC(=O)c2ccsc21
InChIInChI=1S/C13H16O3S/c1-2-16-12(15)8-9-4-3-5-11(14)10-6-7-17-13(9)10/h6-7,9H,2-5,8H2,1H3
InChIKeyDEMUFNNMPKVHGY-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.15
Rot. Bonds3

About ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate

ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate (PubChem CID 159834354) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate
PubChem CID159834354
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate
SMILESCCOC(=O)CC1CCCC(=O)c2ccsc21
InChIInChI=1S/C13H16O3S/c1-2-16-12(15)8-9-4-3-5-11(14)10-6-7-17-13(9)10/h6-7,9H,2-5,8H2,1H3
InChIKeyDEMUFNNMPKVHGY-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate?
The IUPAC name of ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate (CID 159834354) is ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate.
What is the SMILES notation for ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate?
The canonical SMILES for ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate is CCOC(=O)CC1CCCC(=O)c2ccsc21.
What is the InChIKey of ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate?
The InChIKey is DEMUFNNMPKVHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-16-12(15)8-9-4-3-5-11(14)10-6-7-17-13(9)10/h6-7,9H,2-5,8H2,1H3.
What are the key properties of ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate?
ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate has a molecular weight of 252.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[b]thiophen-8-yl)acetate is sourced from PubChem (CID 159834354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).