5-(3-methylbutanoyl)thiophene-2-carbonitrile

C10H11NOS — CID 131428937

IUPAC5-(3-methylbutanoyl)thiophene-2-carbonitrile
SMILESCC(C)CC(=O)c1ccc(C#N)s1
InChIInChI=1S/C10H11NOS/c1-7(2)5-9(12)10-4-3-8(6-11)13-10/h3-4,7H,5H2,1-2H3
InChIKeyHLDBSYMTLVUUSC-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.85
Rot. Bonds3

About 5-(3-methylbutanoyl)thiophene-2-carbonitrile

5-(3-methylbutanoyl)thiophene-2-carbonitrile (PubChem CID 131428937) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 5-(3-methylbutanoyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(3-methylbutanoyl)thiophene-2-carbonitrile
PubChem CID131428937
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name5-(3-methylbutanoyl)thiophene-2-carbonitrile
SMILESCC(C)CC(=O)c1ccc(C#N)s1
InChIInChI=1S/C10H11NOS/c1-7(2)5-9(12)10-4-3-8(6-11)13-10/h3-4,7H,5H2,1-2H3
InChIKeyHLDBSYMTLVUUSC-UHFFFAOYSA-N
XLogP2.85
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(dimethylamino)acetyl]thiophene-2-carbonitrile
CID 55297411
5-cyanothiophene-2-carbohydrazide
CID 141367085
5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile
CID 90750841
5-propan-2-ylthiophene-2-carbonitrile
CID 59218723
5-acetylthiophene-2-carbonitrile;5-(1-aminoethyl)thiophene-2-carbonitrile;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]thiophene-2-carbonitrile;hydrochloride
CID 172966355
3-(3-methylbutanoyl)benzonitrile
CID 58853951
(3R)-3-amino-3-(5-cyanothiophen-2-yl)propanoic acid
CID 130675880
5-cyano-N-(12-hydroxydodecyl)thiophene-2-carboxamide
CID 142434353
2-[[2-[[2-[(5-cyanothiophene-2-carbonyl)amino]acetyl]amino]acetyl]amino]acetyl iodide
CID 153107757
5-[1-(2-methylpropylamino)ethyl]thiophene-2-carbonitrile
CID 115869616
5-cyano-N-[2-oxo-2-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]ethyl]thiophene-2-carboxamide
CID 146331549
2-[(5-cyanothiophen-2-yl)methylamino]-N-ethylpropanamide
CID 115675429

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutanoyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(3-methylbutanoyl)thiophene-2-carbonitrile (CID 131428937) is 5-(3-methylbutanoyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(3-methylbutanoyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(3-methylbutanoyl)thiophene-2-carbonitrile is CC(C)CC(=O)c1ccc(C#N)s1.
What is the InChIKey of 5-(3-methylbutanoyl)thiophene-2-carbonitrile?
The InChIKey is HLDBSYMTLVUUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-7(2)5-9(12)10-4-3-8(6-11)13-10/h3-4,7H,5H2,1-2H3.
What are the key properties of 5-(3-methylbutanoyl)thiophene-2-carbonitrile?
5-(3-methylbutanoyl)thiophene-2-carbonitrile has a molecular weight of 193.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutanoyl)thiophene-2-carbonitrile is sourced from PubChem (CID 131428937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).