3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide

C16H19FN2OS — CID 79517182

IUPAC3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCC1CCCCC1NC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C16H19FN2OS/c1-9-5-2-3-7-11(9)19-16(20)15-14(18)13-10(17)6-4-8-12(13)21-15/h4,6,8-9,11H,2-3,5,7,18H2,1H3,(H,19,20)
InChIKeySMZJRGPKCSZDPP-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.93
Rot. Bonds2

About 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide

3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide (PubChem CID 79517182) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide
PubChem CID79517182
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide
SMILESCC1CCCCC1NC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C16H19FN2OS/c1-9-5-2-3-7-11(9)19-16(20)15-14(18)13-10(17)6-4-8-12(13)21-15/h4,6,8-9,11H,2-3,5,7,18H2,1H3,(H,19,20)
InChIKeySMZJRGPKCSZDPP-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-fluoro-N-(2-methylcyclopentyl)-1-benzothiophene-2-carboxamide
CID 79510859
3-amino-4-fluoro-N-piperidin-4-yl-1-benzothiophene-2-carboxamide
CID 79511694
2-amino-3-fluoro-N-(2-methylcyclopentyl)benzamide
CID 63279485
N-cyclopentyl-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 26721964
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 79517609
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79512175
3-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 79516022
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 79512169
2-fluoro-N-(2-methylcyclohexyl)benzamide
CID 51166100
3-amino-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 79517181
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
3-amino-4-fluoro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 79512371

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide (CID 79517182) is 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide is CC1CCCCC1NC(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SMZJRGPKCSZDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-9-5-2-3-7-11(9)19-16(20)15-14(18)13-10(17)6-4-8-12(13)21-15/h4,6,8-9,11H,2-3,5,7,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-methylcyclohexyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79517182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).