3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide

C12H11BrF2N2OS — CID 114889346

IUPAC3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C12H11BrF2N2OS/c1-17(5-8(14)15)12(18)11-10(16)9-6(13)3-2-4-7(9)19-11/h2-4,8H,5,16H2,1H3
InChIKeyPEXJEDWVPDDCEG-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.58
Rot. Bonds3

About 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide

3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 114889346) has the molecular formula C12H11BrF2N2OS and a molecular weight of 349.20 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID114889346
Molecular FormulaC12H11BrF2N2OS
Molecular Weight349.20 g/mol
Exact Mass347.97
IUPAC Name3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide
SMILESCN(CC(F)F)C(=O)c1sc2cccc(Br)c2c1N
InChIInChI=1S/C12H11BrF2N2OS/c1-17(5-8(14)15)12(18)11-10(16)9-6(13)3-2-4-7(9)19-11/h2-4,8H,5,16H2,1H3
InChIKeyPEXJEDWVPDDCEG-UHFFFAOYSA-N
XLogP3.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-bromo-N-(3-methoxypropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 114889134
3-amino-4-bromo-N-methyl-N-(4-methylsulfanylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889363
3-amino-4-bromo-N-methyl-N-(oxan-4-yl)-1-benzothiophene-2-carboxamide
CID 114888997
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
3-amino-4-fluoro-N-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 79512263
3-amino-4-fluoro-N-methyl-N-(thiophen-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517764
3-amino-4-bromo-N-(2-methylsulfinylpropyl)-1-benzothiophene-2-carboxamide
CID 114889320
3-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79511158
3-amino-4-bromo-N-hexyl-1-benzothiophene-2-carboxamide
CID 114889180
3-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114889220
3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 79516852

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide (CID 114889346) is 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide is CN(CC(F)F)C(=O)c1sc2cccc(Br)c2c1N.
What is the InChIKey of 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is PEXJEDWVPDDCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2OS/c1-17(5-8(14)15)12(18)11-10(16)9-6(13)3-2-4-7(9)19-11/h2-4,8H,5,16H2,1H3.
What are the key properties of 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide?
3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 349.20 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(2,2-difluoroethyl)-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 114889346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).