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

C14H17FN2O2S — CID 79511999

IUPAC3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)CNC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H17FN2O2S/c1-8(5-6-18)7-17-14(19)13-12(16)11-9(15)3-2-4-10(11)20-13/h2-4,8,18H,5-7,16H2,1H3,(H,17,19)
InChIKeyPKOFFWCOCISYTE-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.37
Rot. Bonds5

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

3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 79511999) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID79511999
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(CCO)CNC(=O)c1sc2cccc(F)c2c1N
InChIInChI=1S/C14H17FN2O2S/c1-8(5-6-18)7-17-14(19)13-12(16)11-9(15)3-2-4-10(11)20-13/h2-4,8,18H,5-7,16H2,1H3,(H,17,19)
InChIKeyPKOFFWCOCISYTE-UHFFFAOYSA-N
XLogP2.37
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-fluoro-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 79511989
3-amino-4-fluoro-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 79512370
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
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
3-amino-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-1-benzothiophene-2-carboxamide
CID 106174293
3-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 79517609
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
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-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide (CID 79511999) is 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide is CC(CCO)CNC(=O)c1sc2cccc(F)c2c1N.
What is the InChIKey of 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PKOFFWCOCISYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-8(5-6-18)7-17-14(19)13-12(16)11-9(15)3-2-4-10(11)20-13/h2-4,8,18H,5-7,16H2,1H3,(H,17,19).
What are the key properties of 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide?
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 296.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 79511999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).