benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate

C22H24BNO4S — CID 167718191

IUPACbenzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate
SMILESCC1(C)OB(c2csc3ccc(NC(=O)OCc4ccccc4)cc23)OC1(C)C
InChIInChI=1S/C22H24BNO4S/c1-21(2)22(3,4)28-23(27-21)18-14-29-19-11-10-16(12-17(18)19)24-20(25)26-13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H,24,25)
InChIKeyRGRAKSRFQROELC-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.95
Rot. Bonds4

About benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate

benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate (PubChem CID 167718191) has the molecular formula C22H24BNO4S and a molecular weight of 409.32 g/mol. Its IUPAC name is benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate
PubChem CID167718191
Molecular FormulaC22H24BNO4S
Molecular Weight409.32 g/mol
Exact Mass409.15
IUPAC Namebenzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate
SMILESCC1(C)OB(c2csc3ccc(NC(=O)OCc4ccccc4)cc23)OC1(C)C
InChIInChI=1S/C22H24BNO4S/c1-21(2)22(3,4)28-23(27-21)18-14-29-19-11-10-16(12-17(18)19)24-20(25)26-13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H,24,25)
InChIKeyRGRAKSRFQROELC-UHFFFAOYSA-N
XLogP4.95
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 165115895
ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 171823999
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-[bis[(2-methyl-1-phenylpropan-2-yl)oxy]methyl]phenyl]carbamate
CID 56929963
benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate
CID 102480888
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
(4-nitrophenyl)methyl N-dibenzothiophen-2-ylcarbamate
CID 69315801

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate?
The IUPAC name of benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate (CID 167718191) is benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate is CC1(C)OB(c2csc3ccc(NC(=O)OCc4ccccc4)cc23)OC1(C)C.
What is the InChIKey of benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate?
The InChIKey is RGRAKSRFQROELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BNO4S/c1-21(2)22(3,4)28-23(27-21)18-14-29-19-11-10-16(12-17(18)19)24-20(25)26-13-15-8-6-5-7-9-15/h5-12,14H,13H2,1-4H3,(H,24,25).
What are the key properties of benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate?
benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate has a molecular weight of 409.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 167718191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).