3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide

C15H19FN2OS — CID 104830430

IUPAC3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2ccc(F)cc2c1N)C(C)(C)C
InChIInChI=1S/C15H19FN2OS/c1-8(15(2,3)4)18-14(19)13-12(17)10-7-9(16)5-6-11(10)20-13/h5-8H,17H2,1-4H3,(H,18,19)
InChIKeyWQNAWVQMYWVZLH-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.79
Rot. Bonds2

About 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide

3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 104830430) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
PubChem CID104830430
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC Name3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2ccc(F)cc2c1N)C(C)(C)C
InChIInChI=1S/C15H19FN2OS/c1-8(15(2,3)4)18-14(19)13-12(17)10-7-9(16)5-6-11(10)20-13/h5-8H,17H2,1-4H3,(H,18,19)
InChIKeyWQNAWVQMYWVZLH-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 106280386
3-amino-5-fluoro-N-hex-1-yn-3-yl-1-benzothiophene-2-carboxamide
CID 106233062
3-amino-5-bromo-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896388
3-amino-N-(2-ethoxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 114944563
2-[(5-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]propanediamide
CID 56798549
3-amino-5-bromo-N-(4-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 114896733
3-amino-5-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 79385439
3-amino-N-but-3-yn-2-yl-5-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 114420593
5-fluoro-N-[(3R)-1-hydroxy-4,4-dimethylpentan-3-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 97339829
3-amino-5-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106357993
3-amino-5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-benzothiophene-2-carboxamide
CID 79267384
3-amino-N-(4-hydroxybutan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932496

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide (CID 104830430) is 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2ccc(F)cc2c1N)C(C)(C)C.
What is the InChIKey of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is WQNAWVQMYWVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-8(15(2,3)4)18-14(19)13-12(17)10-7-9(16)5-6-11(10)20-13/h5-8H,17H2,1-4H3,(H,18,19).
What are the key properties of 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide?
3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 294.39 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3-dimethylbutan-2-yl)-5-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 104830430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).