3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile

C11H9NOS — CID 131197251

IUPAC3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
SMILESCOc1csc2ccc(C)c(C#N)c12
InChIInChI=1S/C11H9NOS/c1-7-3-4-10-11(8(7)5-12)9(13-2)6-14-10/h3-4,6H,1-2H3
InChIKeyJMKKNCRGQRSWOV-UHFFFAOYSA-N
MW203.27 g/mol
LogP3.09
Rot. Bonds1

About 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile

3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile (PubChem CID 131197251) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
PubChem CID131197251
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
SMILESCOc1csc2ccc(C)c(C#N)c12
InChIInChI=1S/C11H9NOS/c1-7-3-4-10-11(8(7)5-12)9(13-2)6-14-10/h3-4,6H,1-2H3
InChIKeyJMKKNCRGQRSWOV-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

2-amino-4-methoxythiophene-3-carbonitrile
CID 22902760
3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
5-amino-3-methyl-1-benzothiophene-4-carbonitrile
CID 130961168
ethane;2-fluoro-3-methoxy-6-methylbenzonitrile
CID 144958009
5-chloro-4-ethyl-3-methoxy-1-benzothiophene
CID 131096691
4-iodo-3-methoxy-1-benzothiophene-5-carbaldehyde
CID 131123421
3-(2-cyano-4-methoxy-3-methylphenyl)-2,6-dimethylbenzonitrile
CID 175636958
3-ethoxy-4-fluoro-5-methyl-1-benzothiophene
CID 130951877
3-ethoxy-5-methyl-1-benzothiophene-4-thiol
CID 130970957
4-(chloromethyl)-3-methoxy-7-methyl-1-benzothiophene
CID 130898608
4-iodo-3-methoxy-6-methyl-1-benzothiophene
CID 130941722

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile (CID 131197251) is 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile is COc1csc2ccc(C)c(C#N)c12.
What is the InChIKey of 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile?
The InChIKey is JMKKNCRGQRSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-7-3-4-10-11(8(7)5-12)9(13-2)6-14-10/h3-4,6H,1-2H3.
What are the key properties of 3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile?
3-methoxy-5-methyl-1-benzothiophene-4-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-5-methyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 131197251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).