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

C11H9NOS — CID 131091435

IUPAC3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
SMILESCOc1c(C)sc2ccc(C#N)cc12
InChIInChI=1S/C11H9NOS/c1-7-11(13-2)9-5-8(6-12)3-4-10(9)14-7/h3-5H,1-2H3
InChIKeyIVGLVJVSQDRELT-UHFFFAOYSA-N
MW203.27 g/mol
LogP3.09
Rot. Bonds1

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

3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile (PubChem CID 131091435) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
PubChem CID131091435
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
SMILESCOc1c(C)sc2ccc(C#N)cc12
InChIInChI=1S/C11H9NOS/c1-7-11(13-2)9-5-8(6-12)3-4-10(9)14-7/h3-5H,1-2H3
InChIKeyIVGLVJVSQDRELT-UHFFFAOYSA-N
XLogP3.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-benzothiophene-2,5-dicarbonitrile
CID 130942345
2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
3-bromo-1-benzothiophene-2,5-dicarbonitrile
CID 131150752
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
CID 130788530
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038504
2,5-dimethyl-1-benzothiophene-3-carbonitrile
CID 84739601
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 130792322
5-amino-2-methyl-1-benzothiophene-3-carbonitrile
CID 130954888
6-hydroxy-5-methoxynaphthalene-2-carbonitrile
CID 121009112

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile (CID 131091435) is 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile is COc1c(C)sc2ccc(C#N)cc12.
What is the InChIKey of 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile?
The InChIKey is IVGLVJVSQDRELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-7-11(13-2)9-5-8(6-12)3-4-10(9)14-7/h3-5H,1-2H3.
What are the key properties of 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile?
3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile has a molecular weight of 203.27 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131091435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).