3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide

C15H19BrN2O2S — CID 106149667

IUPAC3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C15H19BrN2O2S/c1-15(2,5-6-19)8-18-14(20)13-12(17)10-4-3-9(16)7-11(10)21-13/h3-4,7,19H,5-6,8,17H2,1-2H3,(H,18,20)
InChIKeyXWGTYBCNQKUMCB-UHFFFAOYSA-N
MW371.30 g/mol
LogP3.38
Rot. Bonds5

About 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide

3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 106149667) has the molecular formula C15H19BrN2O2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID106149667
Molecular FormulaC15H19BrN2O2S
Molecular Weight371.30 g/mol
Exact Mass370.04
IUPAC Name3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)(CCO)CNC(=O)c1sc2cc(Br)ccc2c1N
InChIInChI=1S/C15H19BrN2O2S/c1-15(2,5-6-19)8-18-14(20)13-12(17)10-4-3-9(16)7-11(10)21-13/h3-4,7,19H,5-6,8,17H2,1-2H3,(H,18,20)
InChIKeyXWGTYBCNQKUMCB-UHFFFAOYSA-N
XLogP3.38
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-amino-2-oxoethyl)-6-bromo-1-benzothiophene-2-carboxamide
CID 114907674
3-amino-6-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114908078
3-amino-6-bromo-N-(2-methylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 114907967
3-amino-6-bromo-N-(3-methylsulfanylpropyl)-1-benzothiophene-2-carboxamide
CID 114907968
3-amino-6-bromo-N-[2-(methylsulfamoyl)ethyl]-1-benzothiophene-2-carboxamide
CID 106342970
3-amino-6-bromo-N-[3-(ethylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 114908087
3-amino-6-bromo-N-[1-(hydroxymethyl)cyclopropyl]-1-benzothiophene-2-carboxamide
CID 114908150
3-amino-6-bromo-N-(2-methylbut-3-yn-2-yl)-1-benzothiophene-2-carboxamide
CID 114907972
3-amino-N-(4-hydroxy-2,2-dimethylbutyl)thieno[3,2-b]pyridine-2-carboxamide
CID 106149666
3-amino-6-bromo-N-ethyl-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 114907804
2,5-dibromo-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 104920342
3-amino-6-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 114907933

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide (CID 106149667) is 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide is CC(C)(CCO)CNC(=O)c1sc2cc(Br)ccc2c1N.
What is the InChIKey of 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XWGTYBCNQKUMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2S/c1-15(2,5-6-19)8-18-14(20)13-12(17)10-4-3-9(16)7-11(10)21-13/h3-4,7,19H,5-6,8,17H2,1-2H3,(H,18,20).
What are the key properties of 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide?
3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 371.30 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106149667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).