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

C14H21BO4S — CID 142472965

IUPACmethyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)sc1C(=O)OC
InChIInChI=1S/C14H21BO4S/c1-7-9-8-10(20-11(9)12(16)17-6)15-18-13(2,3)14(4,5)19-15/h8H,7H2,1-6H3
InChIKeyBSASZXNHWGIBIK-UHFFFAOYSA-N
MW296.20 g/mol
LogP2.40
Rot. Bonds3

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

methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 142472965) has the molecular formula C14H21BO4S and a molecular weight of 296.20 g/mol. Its IUPAC name is methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID142472965
Molecular FormulaC14H21BO4S
Molecular Weight296.20 g/mol
Exact Mass296.13
IUPAC Namemethyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)sc1C(=O)OC
InChIInChI=1S/C14H21BO4S/c1-7-9-8-10(20-11(9)12(16)17-6)15-18-13(2,3)14(4,5)19-15/h8H,7H2,1-6H3
InChIKeyBSASZXNHWGIBIK-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'}

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

Related Compounds

Methyl 3-methylthiophene-2-carboxylate
CID 580757
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
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-ethenylthiophene-2-carboxylate
CID 57776856
Methyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 58046399
Methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 68350068
Methyl 4,5-dimethylthiophene-2-carboxylate
CID 10012331
Methyl 5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 46703108
Methyl 3-bromo-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 154814369
Oxolan-2-ylmethyl 3-methylthiophene-2-carboxylate
CID 4134547

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 142472965) is methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is CCc1cc(B2OC(C)(C)C(C)(C)O2)sc1C(=O)OC.
What is the InChIKey of methyl 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is BSASZXNHWGIBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4S/c1-7-9-8-10(20-11(9)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 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
methyl 3-ethyl-5-(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 3-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 142472965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).