ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate

C17H21BO4S — CID 11522800

IUPACethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1
InChIInChI=1S/C17H21BO4S/c1-6-20-15(19)14-10-11-9-12(7-8-13(11)23-14)18-21-16(2,3)17(4,5)22-18/h7-10H,6H2,1-5H3
InChIKeyWSDHXFCLSAEWDG-UHFFFAOYSA-N
MW332.23 g/mol
LogP3.38
Rot. Bonds3

About ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate

ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate (PubChem CID 11522800) has the molecular formula C17H21BO4S and a molecular weight of 332.23 g/mol. Its IUPAC name is ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
PubChem CID11522800
Molecular FormulaC17H21BO4S
Molecular Weight332.23 g/mol
Exact Mass332.13
IUPAC Nameethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1
InChIInChI=1S/C17H21BO4S/c1-6-20-15(19)14-10-11-9-12(7-8-13(11)23-14)18-21-16(2,3)17(4,5)22-18/h7-10H,6H2,1-5H3
InChIKeyWSDHXFCLSAEWDG-UHFFFAOYSA-N
XLogP3.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate (CID 11522800) is ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate is CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1.
What is the InChIKey of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
The InChIKey is WSDHXFCLSAEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BO4S/c1-6-20-15(19)14-10-11-9-12(7-8-13(11)23-14)18-21-16(2,3)17(4,5)22-18/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate has a molecular weight of 332.23 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11522800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).