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

C14H21BO4S — CID 58046399

IUPACmethyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCCc1sc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BO4S/c1-7-10-9(8-11(20-10)12(16)17-6)15-18-13(2,3)14(4,5)19-15/h8H,7H2,1-6H3
InChIKeyBBQFOKPYRYUXTP-UHFFFAOYSA-N
MW296.20 g/mol
LogP2.40
Rot. Bonds3

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

methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 58046399) has the molecular formula C14H21BO4S and a molecular weight of 296.20 g/mol. Its IUPAC name is methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID58046399
Molecular FormulaC14H21BO4S
Molecular Weight296.20 g/mol
Exact Mass296.13
IUPAC Namemethyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCCc1sc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H21BO4S/c1-7-10-9(8-11(20-10)12(16)17-6)15-18-13(2,3)14(4,5)19-15/h8H,7H2,1-6H3
InChIKeyBBQFOKPYRYUXTP-UHFFFAOYSA-N
XLogP2.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Thiophenedicarboxylic acid, 2,5-dimethyl ester
CID 598246
Methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 11993593
Methyl 5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703107
Dimethyl [2,2'-bithiophene]-5,5'-dicarboxylate
CID 4072395
Methyl 5-acetylthiophene-2-carboxylate
CID 13156400
Methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703109
Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 52911233
Methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 68350068
Methyl 5-ethylthiophene-2-carboxylate
CID 13356127
Methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703108
Methyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 125180495
Methyl 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46702783

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 58046399) is methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is CCc1sc(C(=O)OC)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is BBQFOKPYRYUXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4S/c1-7-10-9(8-11(20-10)12(16)17-6)15-18-13(2,3)14(4,5)19-15/h8H,7H2,1-6H3.
What are the key properties of methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 296.20 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 58046399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).