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

C14H17FN2OS — CID 79511989

IUPAC3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H17FN2OS/c1-8(2)6-7-17-14(18)13-12(16)11-9(15)4-3-5-10(11)19-13/h3-5,8H,6-7,16H2,1-2H3,(H,17,18)
InChIKeyGRHDZDVZXYMTDY-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.40
Rot. Bonds4

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

3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 79511989) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID79511989
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC Name3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H17FN2OS/c1-8(2)6-7-17-14(18)13-12(16)11-9(15)4-3-5-10(11)19-13/h3-5,8H,6-7,16H2,1-2H3,(H,17,18)
InChIKeyGRHDZDVZXYMTDY-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 79512370
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511999
3-amino-4-fluoro-N-(3-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 79510954
3-amino-4-fluoro-N-(1-hydroxypropan-2-yl)-1-benzothiophene-2-carboxamide
CID 79512371
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 79517609
3-amino-4-fluoro-N-methyl-N-(4-methylpentan-2-yl)-1-benzothiophene-2-carboxamide
CID 79516852
3-amino-4-fluoro-N-(2-prop-2-enylsulfanylethyl)-1-benzothiophene-2-carboxamide
CID 106433548
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
3-amino-4-fluoro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 79517966
3-amino-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 79517181
3-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 79511158

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide (CID 79511989) is 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide is CC(C)CCNC(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is GRHDZDVZXYMTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-8(2)6-7-17-14(18)13-12(16)11-9(15)4-3-5-10(11)19-13/h3-5,8H,6-7,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 280.37 g/mol, XLogP of 3.40, 4 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-(3-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79511989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).