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

C14H16FNO2S — CID 115744570

IUPAC4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(O)CNC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C14H16FNO2S/c1-8(2)11(17)7-16-14(18)13-6-9-10(15)4-3-5-12(9)19-13/h3-6,8,11,17H,7H2,1-2H3,(H,16,18)
InChIKeyWBRFYIQHCRDNMH-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.79
Rot. Bonds4

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

4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide (PubChem CID 115744570) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
PubChem CID115744570
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
SMILESCC(C)C(O)CNC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C14H16FNO2S/c1-8(2)11(17)7-16-14(18)13-6-9-10(15)4-3-5-12(9)19-13/h3-6,8,11,17H,7H2,1-2H3,(H,16,18)
InChIKeyWBRFYIQHCRDNMH-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106108110
4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832289
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172399
4-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9455401
methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 51681533
4-fluoro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 30752027
4-fluoro-N-[(2R)-1-methoxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 30481509
2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465286
N-ethyl-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 134023621
N-[[2-(ethoxymethyl)phenyl]methyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43062587
4-fluoro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 55545508
N-[(3-acetamidophenyl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 39573905

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide (CID 115744570) is 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide is CC(C)C(O)CNC(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WBRFYIQHCRDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-8(2)11(17)7-16-14(18)13-6-9-10(15)4-3-5-12(9)19-13/h3-6,8,11,17H,7H2,1-2H3,(H,16,18).
What are the key properties of 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide has a molecular weight of 281.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 115744570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).