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

C14H21BO4S — CID 175030972

IUPACethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C
InChIInChI=1S/C14H21BO4S/c1-7-17-12(16)10-8-11(20-9(10)2)15-18-13(3,4)14(5,6)19-15/h8H,7H2,1-6H3
InChIKeyCSAADQDLTXCUPN-UHFFFAOYSA-N
MW296.20 g/mol
LogP2.53
Rot. Bonds3

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

ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate (PubChem CID 175030972) has the molecular formula C14H21BO4S and a molecular weight of 296.20 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
PubChem CID175030972
Molecular FormulaC14H21BO4S
Molecular Weight296.20 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C
InChIInChI=1S/C14H21BO4S/c1-7-17-12(16)10-8-11(20-9(10)2)15-18-13(3,4)14(5,6)19-15/h8H,7H2,1-6H3
InChIKeyCSAADQDLTXCUPN-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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

ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
CID 11522800
N,N-dimethyl-2,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxamide
CID 134128547
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 46739337
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl 6-methyl-2-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 140810608
ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
CID 123951547
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate (CID 175030972) is ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate is CCOC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C.
What is the InChIKey of ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
The InChIKey is CSAADQDLTXCUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4S/c1-7-17-12(16)10-8-11(20-9(10)2)15-18-13(3,4)14(5,6)19-15/h8H,7H2,1-6H3.
What are the key properties of ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate?
ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate has a molecular weight of 296.20 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 175030972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).