ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C22H32O3SSi — CID 171457450

IUPACethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1CCCC2=O
InChIInChI=1S/C22H32O3SSi/c1-8-25-22(24)21-17-10-9-11-18(23)20(17)19(26-21)12-13-27(14(2)3,15(4)5)16(6)7/h14-16H,8-11H2,1-7H3
InChIKeyIDIWMZCIUSPAPP-UHFFFAOYSA-N
MW404.65 g/mol
LogP6.01
Rot. Bonds5

About ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 171457450) has the molecular formula C22H32O3SSi and a molecular weight of 404.65 g/mol. Its IUPAC name is ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID171457450
Molecular FormulaC22H32O3SSi
Molecular Weight404.65 g/mol
Exact Mass404.18
IUPAC Nameethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1CCCC2=O
InChIInChI=1S/C22H32O3SSi/c1-8-25-22(24)21-17-10-9-11-18(23)20(17)19(26-21)12-13-27(14(2)3,15(4)5)16(6)7/h14-16H,8-11H2,1-7H3
InChIKeyIDIWMZCIUSPAPP-UHFFFAOYSA-N
XLogP6.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 171457450) is ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1CCCC2=O.
What is the InChIKey of ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is IDIWMZCIUSPAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3SSi/c1-8-25-22(24)21-17-10-9-11-18(23)20(17)19(26-21)12-13-27(14(2)3,15(4)5)16(6)7/h14-16H,8-11H2,1-7H3.
What are the key properties of ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 404.65 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 171457450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).