ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate

C22H22O6S — CID 70031740

IUPACethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCO/C=C1\CCc2c(C(=O)OCC)sc(Oc3ccc4c(c3)OCC4)c2C1=O
InChIInChI=1S/C22H22O6S/c1-3-25-12-14-6-8-16-18(19(14)23)22(29-20(16)21(24)26-4-2)28-15-7-5-13-9-10-27-17(13)11-15/h5,7,11-12H,3-4,6,8-10H2,1-2H3/b14-12+
InChIKeyZGHDOKPWUHEROH-WYMLVPIESA-N
MW414.48 g/mol
LogP4.70
Rot. Bonds6

About ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate

ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 70031740) has the molecular formula C22H22O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
PubChem CID70031740
Molecular FormulaC22H22O6S
Molecular Weight414.48 g/mol
Exact Mass414.11
IUPAC Nameethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate
SMILESCCO/C=C1\CCc2c(C(=O)OCC)sc(Oc3ccc4c(c3)OCC4)c2C1=O
InChIInChI=1S/C22H22O6S/c1-3-25-12-14-6-8-16-18(19(14)23)22(29-20(16)21(24)26-4-2)28-15-7-5-13-9-10-27-17(13)11-15/h5,7,11-12H,3-4,6,8-10H2,1-2H3/b14-12+
InChIKeyZGHDOKPWUHEROH-WYMLVPIESA-N
XLogP4.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate (CID 70031740) is ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate is CCO/C=C1\CCc2c(C(=O)OCC)sc(Oc3ccc4c(c3)OCC4)c2C1=O.
What is the InChIKey of ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
The InChIKey is ZGHDOKPWUHEROH-WYMLVPIESA-N. The full InChI is InChI=1S/C22H22O6S/c1-3-25-12-14-6-8-16-18(19(14)23)22(29-20(16)21(24)26-4-2)28-15-7-5-13-9-10-27-17(13)11-15/h5,7,11-12H,3-4,6,8-10H2,1-2H3/b14-12+.
What are the key properties of ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate?
ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-3-(2,3-dihydro-1-benzofuran-6-yloxy)-5-(ethoxymethylidene)-4-oxo-6,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 70031740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).