tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

C21H25BrO2S — CID 130398667

IUPACtert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCC1(C)CCc2sc(-c3ccc(Br)cc3)c(C(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C21H25BrO2S/c1-20(2,3)24-19(23)17-15-12-21(4,5)11-10-16(15)25-18(17)13-6-8-14(22)9-7-13/h6-9H,10-12H2,1-5H3
InChIKeyZDJKJIYKRALRMD-UHFFFAOYSA-N
MW421.40 g/mol
LogP6.65
Rot. Bonds2

About tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate

tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 130398667) has the molecular formula C21H25BrO2S and a molecular weight of 421.40 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
PubChem CID130398667
Molecular FormulaC21H25BrO2S
Molecular Weight421.40 g/mol
Exact Mass420.08
IUPAC Nametert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
SMILESCC1(C)CCc2sc(-c3ccc(Br)cc3)c(C(=O)OC(C)(C)C)c2C1
InChIInChI=1S/C21H25BrO2S/c1-20(2,3)24-19(23)17-15-12-21(4,5)11-10-16(15)25-18(17)13-6-8-14(22)9-7-13/h6-9H,10-12H2,1-5H3
InChIKeyZDJKJIYKRALRMD-UHFFFAOYSA-N
XLogP6.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439
tert-butyl 4-[[2-[5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-1-benzothiophen-2-yl]phenyl]methyl]piperidine-1-carboxylate
CID 130239629
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130240286
tert-butyl 2-(2-formyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-[2-(hydroxymethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;tert-butyl 2-(2-methoxycarbonyl-4-pyrrolidin-1-ylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate;methyl 2-bromo-5-pyrrolidin-1-ylbenzoate
CID 160573832
5,5-dimethyl-2-[3-methyl-5-(methylaminomethyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399192
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
5,5-dimethyl-2-[4-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399395
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate
CID 135066770
5,5-dimethyl-2-[4-[5-[(sulfanylamino)methyl]cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031628
5,5-dimethyl-2-[2-(methylcarbamoyl)phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398886
2-(2,4-dimethoxyphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 130398667) is tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is CC1(C)CCc2sc(-c3ccc(Br)cc3)c(C(=O)OC(C)(C)C)c2C1.
What is the InChIKey of tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
The InChIKey is ZDJKJIYKRALRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO2S/c1-20(2,3)24-19(23)17-15-12-21(4,5)11-10-16(15)25-18(17)13-6-8-14(22)9-7-13/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate?
tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 421.40 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 130398667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).