5-formyl-3-methyl-1-benzothiophene-2-carbonitrile

C11H7NOS — CID 131138189

IUPAC5-formyl-3-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1c(C#N)sc2ccc(C=O)cc12
InChIInChI=1S/C11H7NOS/c1-7-9-4-8(6-13)2-3-10(9)14-11(7)5-12/h2-4,6H,1H3
InChIKeyQMJUUZSAOWRYOL-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.89
Rot. Bonds1

About 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile

5-formyl-3-methyl-1-benzothiophene-2-carbonitrile (PubChem CID 131138189) has the molecular formula C11H7NOS and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-formyl-3-methyl-1-benzothiophene-2-carbonitrile
PubChem CID131138189
Molecular FormulaC11H7NOS
Molecular Weight201.25 g/mol
Exact Mass201.02
IUPAC Name5-formyl-3-methyl-1-benzothiophene-2-carbonitrile
SMILESCc1c(C#N)sc2ccc(C=O)cc12
InChIInChI=1S/C11H7NOS/c1-7-9-4-8(6-13)2-3-10(9)14-11(7)5-12/h2-4,6H,1H3
InChIKeyQMJUUZSAOWRYOL-UHFFFAOYSA-N
XLogP2.89
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
CID 130883929
dibenzothiophene-2-carbaldehyde
CID 641360
2-ethyl-3-fluoro-1-benzothiophene-5-carbaldehyde
CID 130970968
9,10-dimethylanthracene-2-carbaldehyde
CID 135149055
5-amino-4-methyl-1-benzothiophene-2-carbaldehyde
CID 130956428
2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638
4-(5-formyl-2-methylphenoxy)-3,5-dimethylbenzonitrile
CID 105405600
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
5-formylpyridine-2-carbonitrile
CID 10986263
6,7-dimethyl-9H-carbazole-3-carbaldehyde
CID 12733102
3-amino-6-methyl-1-benzothiophene-2-carbonitrile
CID 130969369
(2-cyano-4-formylphenyl)boronic acid
CID 178013294

Frequently Asked Questions

What is the IUPAC name of 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile (CID 131138189) is 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile is Cc1c(C#N)sc2ccc(C=O)cc12.
What is the InChIKey of 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile?
The InChIKey is QMJUUZSAOWRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NOS/c1-7-9-4-8(6-13)2-3-10(9)14-11(7)5-12/h2-4,6H,1H3.
What are the key properties of 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile?
5-formyl-3-methyl-1-benzothiophene-2-carbonitrile has a molecular weight of 201.25 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-3-methyl-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131138189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).