5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile

C13H11NO2S — CID 165489137

IUPAC5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile
SMILESCOc1cccc(-c2ccc(C#N)s2)c1OC
InChIInChI=1S/C13H11NO2S/c1-15-11-5-3-4-10(13(11)16-2)12-7-6-9(8-14)17-12/h3-7H,1-2H3
InChIKeyPEAWSOOCMSVTRO-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.30
Rot. Bonds3

About 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile

5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile (PubChem CID 165489137) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile
PubChem CID165489137
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile
SMILESCOc1cccc(-c2ccc(C#N)s2)c1OC
InChIInChI=1S/C13H11NO2S/c1-15-11-5-3-4-10(13(11)16-2)12-7-6-9(8-14)17-12/h3-7H,1-2H3
InChIKeyPEAWSOOCMSVTRO-UHFFFAOYSA-N
XLogP3.30
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile
CID 82085172
5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile
CID 25132175
5-(3-methoxyphenyl)thiophene-2-carbonitrile
CID 82078599
4-tert-butyl-2-(2,3-dimethoxyphenyl)-1,3-thiazole-5-carbonitrile
CID 82439227
5-(3-bromo-4-methoxyphenyl)thiophene-2-carbonitrile
CID 82094398
5-(2,3-dimethoxyphenyl)-N-methyl-1,3-thiazol-2-amine
CID 116811899
5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonitrile
CID 11097092
1,2,3-trimethoxybenzene;hydrofluoride
CID 174818666
1,3-dichloro-2-(2,3-dimethoxyphenyl)benzene
CID 16755069
2-amino-4-(2,3-dimethoxyphenyl)-6-methoxypyridine-3,5-dicarbonitrile
CID 6491041
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
2-amino-4-(2,3-dimethoxyphenyl)-5,6-dimethylpyridine-3-carbonitrile
CID 4633482

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile (CID 165489137) is 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile is COc1cccc(-c2ccc(C#N)s2)c1OC.
What is the InChIKey of 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile?
The InChIKey is PEAWSOOCMSVTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-15-11-5-3-4-10(13(11)16-2)12-7-6-9(8-14)17-12/h3-7H,1-2H3.
What are the key properties of 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile?
5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile has a molecular weight of 245.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 165489137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).