ethyl 2,5-dihydrothiophene-3-carboxylate

C7H10O2S — CID 45090302

IUPACethyl 2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=CCSC1
InChIInChI=1S/C7H10O2S/c1-2-9-7(8)6-3-4-10-5-6/h3H,2,4-5H2,1H3
InChIKeyJTWGTMBVZXZQFJ-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.22
Rot. Bonds2

About ethyl 2,5-dihydrothiophene-3-carboxylate

ethyl 2,5-dihydrothiophene-3-carboxylate (PubChem CID 45090302) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is ethyl 2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dihydrothiophene-3-carboxylate
PubChem CID45090302
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Nameethyl 2,5-dihydrothiophene-3-carboxylate
SMILESCCOC(=O)C1=CCSC1
InChIInChI=1S/C7H10O2S/c1-2-9-7(8)6-3-4-10-5-6/h3H,2,4-5H2,1H3
InChIKeyJTWGTMBVZXZQFJ-UHFFFAOYSA-N
XLogP1.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2,5-dihydrothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of ethyl 2,5-dihydrothiophene-3-carboxylate (CID 45090302) is ethyl 2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2,5-dihydrothiophene-3-carboxylate is CCOC(=O)C1=CCSC1.
What is the InChIKey of ethyl 2,5-dihydrothiophene-3-carboxylate?
The InChIKey is JTWGTMBVZXZQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-2-9-7(8)6-3-4-10-5-6/h3H,2,4-5H2,1H3.
What are the key properties of ethyl 2,5-dihydrothiophene-3-carboxylate?
ethyl 2,5-dihydrothiophene-3-carboxylate has a molecular weight of 158.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 45090302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).