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

C11H7NOS — CID 130883929

IUPAC6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
SMILESCc1sc2cc(C=O)ccc2c1C#N
InChIInChI=1S/C11H7NOS/c1-7-10(5-12)9-3-2-8(6-13)4-11(9)14-7/h2-4,6H,1H3
InChIKeyMHUIHIMLJGKTKT-UHFFFAOYSA-N
MW201.25 g/mol
LogP2.89
Rot. Bonds1

About 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile

6-formyl-2-methyl-1-benzothiophene-3-carbonitrile (PubChem CID 130883929) has the molecular formula C11H7NOS and a molecular weight of 201.25 g/mol. Its IUPAC name is 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
PubChem CID130883929
Molecular FormulaC11H7NOS
Molecular Weight201.25 g/mol
Exact Mass201.02
IUPAC Name6-formyl-2-methyl-1-benzothiophene-3-carbonitrile
SMILESCc1sc2cc(C=O)ccc2c1C#N
InChIInChI=1S/C11H7NOS/c1-7-10(5-12)9-3-2-8(6-13)4-11(9)14-7/h2-4,6H,1H3
InChIKeyMHUIHIMLJGKTKT-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

2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
5-formyl-3-methyl-1-benzothiophene-2-carbonitrile
CID 131138189
ethane;bis(2-methyl-1-benzothiophene-3-carbonitrile)
CID 165403824
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
5-amino-2-methyl-1-benzothiophene-3-carbonitrile
CID 130954888
2,3-dibutyl-1-benzothiophene-6-carbaldehyde
CID 134965901
3-ethyl-2-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131000569
3-fluoro-2-iodo-1-benzothiophene-6-carbaldehyde
CID 131060053
2-chloro-3-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805636
16-hydroxy-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene-6-carbaldehyde
CID 130242570
2-(bromomethyl)-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130961260

Frequently Asked Questions

What is the IUPAC name of 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile (CID 130883929) is 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile is Cc1sc2cc(C=O)ccc2c1C#N.
What is the InChIKey of 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile?
The InChIKey is MHUIHIMLJGKTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NOS/c1-7-10(5-12)9-3-2-8(6-13)4-11(9)14-7/h2-4,6H,1H3.
What are the key properties of 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile?
6-formyl-2-methyl-1-benzothiophene-3-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 6-formyl-2-methyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130883929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).