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

C13H18BBrO4S — CID 154814369

IUPACmethyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(B2OC(C)(C)C(C)(C)O2)c(C)c1Br
InChIInChI=1S/C13H18BBrO4S/c1-7-8(15)9(11(16)17-6)20-10(7)14-18-12(2,3)13(4,5)19-14/h1-6H3
InChIKeyBOOBGVLPHJLMJS-UHFFFAOYSA-N
MW361.07 g/mol
LogP2.90
Rot. Bonds2

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

methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 154814369) has the molecular formula C13H18BBrO4S and a molecular weight of 361.07 g/mol. Its IUPAC name is methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID154814369
Molecular FormulaC13H18BBrO4S
Molecular Weight361.07 g/mol
Exact Mass360.02
IUPAC Namemethyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(B2OC(C)(C)C(C)(C)O2)c(C)c1Br
InChIInChI=1S/C13H18BBrO4S/c1-7-8(15)9(11(16)17-6)20-10(7)14-18-12(2,3)13(4,5)19-14/h1-6H3
InChIKeyBOOBGVLPHJLMJS-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.07
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate with MolForge

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Related Compounds

Ethyl 2-bromo-4,5-dimethylthiophene-3-carboxylate
CID 18993716
Methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703109
Methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 68350068
Methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46702949
(4-Bromo-5-methoxycarbonyl-3-methylthiophen-2-yl)-trifluoroboranuide
CID 165995104
Methyl 2-bromo-4,5-dimethylthiophene-3-carboxylate
CID 67812748
Methyl 5-bromo-3,4-dimethylthiophene-2-carboxylate
CID 71185441
Methyl 4-bromo-2,5-dimethylthiophene-3-carboxylate
CID 119000467
Methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 142472965
tert-Butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 151733988
Methyl 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 156693968
Methyl 4-bromo-3,5-dimethylthiophene-2-carboxylate
CID 117062900

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 154814369) is methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is COC(=O)c1sc(B2OC(C)(C)C(C)(C)O2)c(C)c1Br.
What is the InChIKey of methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is BOOBGVLPHJLMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BBrO4S/c1-7-8(15)9(11(16)17-6)20-10(7)14-18-12(2,3)13(4,5)19-14/h1-6H3.
What are the key properties of methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 361.07 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 154814369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).