3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide

C15H19BrN2OS2 — CID 114889363

IUPAC3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCSCCC(C)N(C)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C15H19BrN2OS2/c1-9(7-8-20-3)18(2)15(19)14-13(17)12-10(16)5-4-6-11(12)21-14/h4-6,9H,7-8,17H2,1-3H3
InChIKeyKJZOFVYYXJQEKZ-UHFFFAOYSA-N
MW387.37 g/mol
LogP4.46
Rot. Bonds5

About 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 114889363) has the molecular formula C15H19BrN2OS2 and a molecular weight of 387.37 g/mol. Its IUPAC name is 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
PubChem CID114889363
Molecular FormulaC15H19BrN2OS2
Molecular Weight387.37 g/mol
Exact Mass386.01
IUPAC Name3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
SMILESCSCCC(C)N(C)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C15H19BrN2OS2/c1-9(7-8-20-3)18(2)15(19)14-13(17)12-10(16)5-4-6-11(12)21-14/h4-6,9H,7-8,17H2,1-3H3
InChIKeyKJZOFVYYXJQEKZ-UHFFFAOYSA-N
XLogP4.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)-1-benzothiophene-2-carboxamide
CID 115988092
3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889346
3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889134
3-amino-4-bromo-N-(2-cyanoethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889066
3-amino-4-bromo-N-(2-ethoxyethyl)-N-ethyl-1-benzothiophene-2-carboxamide
CID 114889154
6-amino-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-2-carboxamide
CID 113304887
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 114888997
3-hydroxy-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 113366826
3-bromo-4-fluoro-N-methyl-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 103707593
3-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79511158
3-amino-4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 114889047

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide (CID 114889363) is 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide is CSCCC(C)N(C)C(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is KJZOFVYYXJQEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS2/c1-9(7-8-20-3)18(2)15(19)14-13(17)12-10(16)5-4-6-11(12)21-14/h4-6,9H,7-8,17H2,1-3H3.
What are the key properties of 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 387.37 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).