ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate

C17H14O5S — CID 719960

IUPACethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12
InChIInChI=1S/C17H14O5S/c1-3-20-17(19)15-10(2)21-13-7-6-11(9-12(13)15)22-16(18)14-5-4-8-23-14/h4-9H,3H2,1-2H3
InChIKeyWIWTURDIRZFYBL-UHFFFAOYSA-N
MW330.36 g/mol
LogP4.20
Rot. Bonds4

About ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate

ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate (PubChem CID 719960) has the molecular formula C17H14O5S and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
PubChem CID719960
Molecular FormulaC17H14O5S
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Nameethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12
InChIInChI=1S/C17H14O5S/c1-3-20-17(19)15-10(2)21-13-7-6-11(9-12(13)15)22-16(18)14-5-4-8-23-14/h4-9H,3H2,1-2H3
InChIKeyWIWTURDIRZFYBL-UHFFFAOYSA-N
XLogP4.20
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate (CID 719960) is ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12.
What is the InChIKey of ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
The InChIKey is WIWTURDIRZFYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5S/c1-3-20-17(19)15-10(2)21-13-7-6-11(9-12(13)15)22-16(18)14-5-4-8-23-14/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate?
ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(thiophene-2-carbonyloxy)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 719960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).