5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile

C13H11NO2S — CID 25132175

IUPAC5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)s2)cc1OC
InChIInChI=1S/C13H11NO2S/c1-15-11-5-3-9(7-12(11)16-2)13-6-4-10(8-14)17-13/h3-7H,1-2H3
InChIKeyNVYZGVJLGHBTOI-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.30
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile

5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile (PubChem CID 25132175) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile
PubChem CID25132175
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)s2)cc1OC
InChIInChI=1S/C13H11NO2S/c1-15-11-5-3-9(7-12(11)16-2)13-6-4-10(8-14)17-13/h3-7H,1-2H3
InChIKeyNVYZGVJLGHBTOI-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-(3-bromo-4-methoxyphenyl)thiophene-2-carbonitrile
CID 82094398
5-(3-methoxyphenyl)thiophene-2-carbonitrile
CID 82078599
5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile
CID 82085172
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
5-(2,3-dimethoxyphenyl)thiophene-2-carbonitrile
CID 165489137
5-[4-(dimethylamino)phenyl]thiophene-2-carbonitrile
CID 170871522
5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonitrile
CID 11242212
5-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophene-2-carbonitrile
CID 115675335
5-(5-cyanothiophen-3-yl)thiophene-2-carbonitrile
CID 171537965
6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
CID 116862627
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile (CID 25132175) is 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile is COc1ccc(-c2ccc(C#N)s2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile?
The InChIKey is NVYZGVJLGHBTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-15-11-5-3-9(7-12(11)16-2)13-6-4-10(8-14)17-13/h3-7H,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile?
5-(3,4-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-(3,4-dimethoxyphenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 25132175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).