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

C25H37NO3SSi — CID 171457487

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

ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate (PubChem CID 171457487) has the molecular formula C25H37NO3SSi and a molecular weight of 459.73 g/mol. Its IUPAC name is ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate
• PubChem CID: 171457487
• Molecular Formula: C25H37NO3SSi
• Molecular Weight: 459.73 g/mol
• Exact Mass: 459.23
• IUPAC Name: ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate
• SMILES: CCOC(=O)c1sc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1CC/C(=C\N(C)C)C2=O
• InChI: InChI=1S/C25H37NO3SSi/c1-10-29-25(28)24-20-12-11-19(15-26(8)9)23(27)22(20)21(30-24)13-14-31(16(2)3,17(4)5)18(6)7/h15-18H,10-12H2,1-9H3/b19-15+
• InChIKey: RSBQGZZEHMNQHO-XDJHFCHBSA-N
• XLogP: 6.07
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.73
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?

The IUPAC name of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate (CID 171457487) is ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate.

What is the SMILES notation for ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?

The canonical SMILES for ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1CC/C(=C\N(C)C)C2=O.

What is the InChIKey of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?

The InChIKey is RSBQGZZEHMNQHO-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H37NO3SSi/c1-10-29-25(28)24-20-12-11-19(15-26(8)9)23(27)22(20)21(30-24)13-14-31(16(2)3,17(4)5)18(6)7/h15-18H,10-12H2,1-9H3/b19-15+.

What are the key properties of ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate?

ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate has a molecular weight of 459.73 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5E)-5-(dimethylaminomethylidene)-4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 171457487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).