ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C14H16O3S2 — CID 2778818

IUPACethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESC=CCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C14H16O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3H,1,4-8H2,2H3
InChIKeyXJLCKTFJOYQKEL-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 2778818) has the molecular formula C14H16O3S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID2778818
Molecular FormulaC14H16O3S2
Molecular Weight296.41 g/mol
Exact Mass296.05
IUPAC Nameethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESC=CCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIInChI=1S/C14H16O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3H,1,4-8H2,2H3
InChIKeyXJLCKTFJOYQKEL-UHFFFAOYSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 2778818) is ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is C=CCSc1sc(C(=O)OCC)c2c1C(=O)CCC2.
What is the InChIKey of ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is XJLCKTFJOYQKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S2/c1-3-8-18-14-11-9(6-5-7-10(11)15)12(19-14)13(16)17-4-2/h3H,1,4-8H2,2H3.
What are the key properties of ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-prop-2-enylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 2778818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).