(4-methoxycarbonylphenyl) thiophene-2-carboxylate

C13H10O4S — CID 765269

IUPAC(4-methoxycarbonylphenyl) thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C13H10O4S/c1-16-12(14)9-4-6-10(7-5-9)17-13(15)11-3-2-8-18-11/h2-8H,1H3
InChIKeyZNLNLGCSARIUMO-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.75
Rot. Bonds3

About (4-methoxycarbonylphenyl) thiophene-2-carboxylate

(4-methoxycarbonylphenyl) thiophene-2-carboxylate (PubChem CID 765269) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) thiophene-2-carboxylate
PubChem CID765269
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name(4-methoxycarbonylphenyl) thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIInChI=1S/C13H10O4S/c1-16-12(14)9-4-6-10(7-5-9)17-13(15)11-3-2-8-18-11/h2-8H,1H3
InChIKeyZNLNLGCSARIUMO-UHFFFAOYSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) thiophene-2-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) thiophene-2-carboxylate (CID 765269) is (4-methoxycarbonylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) thiophene-2-carboxylate is COC(=O)c1ccc(OC(=O)c2cccs2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) thiophene-2-carboxylate?
The InChIKey is ZNLNLGCSARIUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c1-16-12(14)9-4-6-10(7-5-9)17-13(15)11-3-2-8-18-11/h2-8H,1H3.
What are the key properties of (4-methoxycarbonylphenyl) thiophene-2-carboxylate?
(4-methoxycarbonylphenyl) thiophene-2-carboxylate has a molecular weight of 262.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 765269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).