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

C16H19BO4S — CID 125180495

IUPACmethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2s1
InChIInChI=1S/C16H19BO4S/c1-15(2)16(3,4)21-17(20-15)11-7-6-8-12-10(11)9-13(22-12)14(18)19-5/h6-9H,1-5H3
InChIKeyVHSUKWIAYQXDAK-UHFFFAOYSA-N
MW318.20 g/mol
LogP2.99
Rot. Bonds2

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

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate (PubChem CID 125180495) has the molecular formula C16H19BO4S and a molecular weight of 318.20 g/mol. Its IUPAC name is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
PubChem CID125180495
Molecular FormulaC16H19BO4S
Molecular Weight318.20 g/mol
Exact Mass318.11
IUPAC Namemethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2s1
InChIInChI=1S/C16H19BO4S/c1-15(2)16(3,4)21-17(20-15)11-7-6-8-12-10(11)9-13(22-12)14(18)19-5/h6-9H,1-5H3
InChIKeyVHSUKWIAYQXDAK-UHFFFAOYSA-N
XLogP2.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate (CID 125180495) is methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(B3OC(C)(C)C(C)(C)O3)cccc2s1.
What is the InChIKey of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
The InChIKey is VHSUKWIAYQXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BO4S/c1-15(2)16(3,4)21-17(20-15)11-7-6-8-12-10(11)9-13(22-12)14(18)19-5/h6-9H,1-5H3.
What are the key properties of methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate?
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate has a molecular weight of 318.20 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 125180495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).