ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C15H18O5S2 — CID 2778750

IUPACethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C15H18O5S2/c1-3-19-11(17)8-21-15-12-9(6-5-7-10(12)16)13(22-15)14(18)20-4-2/h3-8H2,1-2H3
InChIKeyXCOXOTJHYIPVBY-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.10
Rot. Bonds6

About ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2778750) has the molecular formula C15H18O5S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2778750
Molecular FormulaC15H18O5S2
Molecular Weight342.44 g/mol
Exact Mass342.06
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C15H18O5S2/c1-3-19-11(17)8-21-15-12-9(6-5-7-10(12)16)13(22-15)14(18)20-4-2/h3-8H2,1-2H3
InChIKeyXCOXOTJHYIPVBY-UHFFFAOYSA-N
XLogP3.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2778750) is ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)CSc1sc(C(=O)OCC)c2c1C(=O)CCC2.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is XCOXOTJHYIPVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5S2/c1-3-19-11(17)8-21-15-12-9(6-5-7-10(12)16)13(22-15)14(18)20-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).