5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate

C7H7O4S- — CID 71414331

IUPAC5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate
SMILESCOC(=O)C1=CCC(C(=O)[O-])S1
InChIInChI=1S/C7H8O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1
InChIKeyMPJJSAHQEDXOIJ-UHFFFAOYSA-M
MW187.20 g/mol
LogP-0.70
Rot. Bonds2

About 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate

5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate (PubChem CID 71414331) has the molecular formula C7H7O4S- and a molecular weight of 187.20 g/mol. Its IUPAC name is 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate.

Molecular Properties

Compound Name5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate
PubChem CID71414331
Molecular FormulaC7H7O4S-
Molecular Weight187.20 g/mol
Exact Mass187.01
IUPAC Name5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate
SMILESCOC(=O)C1=CCC(C(=O)[O-])S1
InChIInChI=1S/C7H8O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1
InChIKeyMPJJSAHQEDXOIJ-UHFFFAOYSA-M
XLogP-0.70
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-methoxycarbonyl-2,3-dihydrothiophene-2-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 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate?
The IUPAC name of 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate (CID 71414331) is 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate.
What is the SMILES notation for 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate?
The canonical SMILES for 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate is COC(=O)C1=CCC(C(=O)[O-])S1.
What is the InChIKey of 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate?
The InChIKey is MPJJSAHQEDXOIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1.
What are the key properties of 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate?
5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate has a molecular weight of 187.20 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate is sourced from PubChem (CID 71414331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).