2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile

C15H14FNOS — CID 81104727

IUPAC2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H14FNOS/c1-9(2)5-11(8-17)15(18)14-6-10-3-4-12(16)7-13(10)19-14/h3-4,6-7,9,11H,5H2,1-2H3
InChIKeyITDHULUOENQMCW-UHFFFAOYSA-N
MW275.35 g/mol
LogP4.41
Rot. Bonds4

About 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile

2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile (PubChem CID 81104727) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile
PubChem CID81104727
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H14FNOS/c1-9(2)5-11(8-17)15(18)14-6-10-3-4-12(16)7-13(10)19-14/h3-4,6-7,9,11H,5H2,1-2H3
InChIKeyITDHULUOENQMCW-UHFFFAOYSA-N
XLogP4.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

1-(6-fluoro-1-benzothiophen-2-yl)-2-methylbutan-1-one
CID 115788013
N-(2-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 107157762
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(cyanomethyl)-6-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 78915934
N-cyano-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104871
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
1-(6-fluoro-1-benzothiophen-2-yl)prop-2-yn-1-one
CID 114978567
N,N-diethyl-6-fluoro-1-benzothiophene-2-carboxamide
CID 78911895
4,4,4-trifluoro-1-(6-fluoro-1-benzothiophen-2-yl)butan-1-one
CID 114976566
(2Z)-2-[chloro-(6-fluoro-1-benzothiophen-2-yl)methylidene]butanenitrile
CID 81104313
ethyl 2-[(6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 78969683

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile?
The IUPAC name of 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile (CID 81104727) is 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile?
The canonical SMILES for 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile is CC(C)CC(C#N)C(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile?
The InChIKey is ITDHULUOENQMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c1-9(2)5-11(8-17)15(18)14-6-10-3-4-12(16)7-13(10)19-14/h3-4,6-7,9,11H,5H2,1-2H3.
What are the key properties of 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile?
2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile has a molecular weight of 275.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1-benzothiophene-2-carbonyl)-4-methylpentanenitrile is sourced from PubChem (CID 81104727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).