ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C20H27BO4S — CID 170817132

About ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170817132) has the molecular formula C20H27BO4S and a molecular weight of 374.31 g/mol. Its IUPAC name is ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• PubChem CID: 170817132
• Molecular Formula: C20H27BO4S
• Molecular Weight: 374.31 g/mol
• Exact Mass: 374.17
• IUPAC Name: ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• SMILES: CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1sc2ccccc2c1C
• InChI: InChI=1S/C20H27BO4S/c1-7-23-17(22)12-15(21-24-19(3,4)20(5,6)25-21)18-13(2)14-10-8-9-11-16(14)26-18/h8-11,15H,7,12H2,1-6H3
• InChIKey: WQIHNSOGPGLDPN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 44.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.31
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The IUPAC name of ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170817132) is ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

What is the SMILES notation for ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The canonical SMILES for ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1sc2ccccc2c1C.

What is the InChIKey of ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The InChIKey is WQIHNSOGPGLDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BO4S/c1-7-23-17(22)12-15(21-24-19(3,4)20(5,6)25-21)18-13(2)14-10-8-9-11-16(14)26-18/h8-11,15H,7,12H2,1-6H3.

What are the key properties of ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 374.31 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3-methyl-1-benzothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170817132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).