5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile

C14H13NOS — CID 82085172

IUPAC5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile
SMILESCOc1cc(C)c(-c2ccc(C#N)s2)cc1C
InChIInChI=1S/C14H13NOS/c1-9-7-13(16-3)10(2)6-12(9)14-5-4-11(8-15)17-14/h4-7H,1-3H3
InChIKeyYNNUYXIIALPLPA-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.91
Rot. Bonds2

About 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile

5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile (PubChem CID 82085172) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile
PubChem CID82085172
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile
SMILESCOc1cc(C)c(-c2ccc(C#N)s2)cc1C
InChIInChI=1S/C14H13NOS/c1-9-7-13(16-3)10(2)6-12(9)14-5-4-11(8-15)17-14/h4-7H,1-3H3
InChIKeyYNNUYXIIALPLPA-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile (CID 82085172) is 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile is COc1cc(C)c(-c2ccc(C#N)s2)cc1C.
What is the InChIKey of 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile?
The InChIKey is YNNUYXIIALPLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-9-7-13(16-3)10(2)6-12(9)14-5-4-11(8-15)17-14/h4-7H,1-3H3.
What are the key properties of 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile?
5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile has a molecular weight of 243.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2,5-dimethylphenyl)thiophene-2-carbonitrile is sourced from PubChem (CID 82085172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).