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

C18H21BO4S — CID 165115895

IUPACbenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCC1(C)OB(c2csc(C(=O)OCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H21BO4S/c1-17(2)18(3,4)23-19(22-17)14-10-15(24-12-14)16(20)21-11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKeyDYECWJQPEHRQLP-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.40
Rot. Bonds4

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

benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (PubChem CID 165115895) has the molecular formula C18H21BO4S and a molecular weight of 344.24 g/mol. Its IUPAC name is benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
PubChem CID165115895
Molecular FormulaC18H21BO4S
Molecular Weight344.24 g/mol
Exact Mass344.13
IUPAC Namebenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
SMILESCC1(C)OB(c2csc(C(=O)OCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H21BO4S/c1-17(2)18(3,4)23-19(22-17)14-10-15(24-12-14)16(20)21-11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChIKeyDYECWJQPEHRQLP-UHFFFAOYSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.40
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

benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
CID 140674111
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 170991882
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate
CID 167718191
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylic acid
CID 170812428
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The IUPAC name of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate (CID 165115895) is benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The canonical SMILES for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is CC1(C)OB(c2csc(C(=O)OCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
The InChIKey is DYECWJQPEHRQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4S/c1-17(2)18(3,4)23-19(22-17)14-10-15(24-12-14)16(20)21-11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3.
What are the key properties of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate?
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate has a molecular weight of 344.24 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 165115895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).