2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile

About 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile

2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile (PubChem CID 156790422) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name	2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
PubChem CID	156790422
Molecular Formula	C22H18N6OS
Molecular Weight	414.49 g/mol
Exact Mass	414.13
IUPAC Name	2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
SMILES	COc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4scc(C)c4C#N)c3C)[nH]c2cn1
InChI	InChI=1S/C22H18N6OS/c1-12-11-30-22(17(12)9-24)28-13(2)5-15(14(28)3)6-16(8-23)21-26-18-7-20(29-4)25-10-19(18)27-21/h5-7,10-11H,1-4H3,(H,26,27)/b16-6+
InChIKey	JSAYNKFMNJYNJZ-OMCISZLKSA-N
XLogP	4.68
TPSA	103.31 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?

The IUPAC name of 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile (CID 156790422) is 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile.

What is the SMILES notation for 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?

The canonical SMILES for 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile is COc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4scc(C)c4C#N)c3C)[nH]c2cn1.

What is the InChIKey of 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?

The InChIKey is JSAYNKFMNJYNJZ-OMCISZLKSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-12-11-30-22(17(12)9-24)28-13(2)5-15(14(28)3)6-16(8-23)21-26-18-7-20(29-4)25-10-19(18)27-21/h5-7,10-11H,1-4H3,(H,26,27)/b16-6+.

What are the key properties of 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?

2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile is sourced from PubChem (CID 156790422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).