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

C22H18N6O2S — CID 166058697

IUPAC2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-3-carbonitrile
SMILESCOc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(OC)cc4C#N)c3C)[nH]c2cn1
InChIInChI=1S/C22H18N6O2S/c1-12-5-14(13(2)28(12)22-16(10-24)7-20(30-4)31-22)6-15(9-23)21-26-17-8-19(29-3)25-11-18(17)27-21/h5-8,11H,1-4H3,(H,26,27)/b15-6+
InChIKeyXTNJXMZWPNEQGS-GIDUJCDVSA-N
MW430.49 g/mol
LogP4.38
Rot. Bonds5

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

2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-3-carbonitrile (PubChem CID 166058697) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 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]-5-methoxythiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-3-carbonitrile
PubChem CID166058697
Molecular FormulaC22H18N6O2S
Molecular Weight430.49 g/mol
Exact Mass430.12
IUPAC Name2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-3-carbonitrile
SMILESCOc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(OC)cc4C#N)c3C)[nH]c2cn1
InChIInChI=1S/C22H18N6O2S/c1-12-5-14(13(2)28(12)22-16(10-24)7-20(30-4)31-22)6-15(9-23)21-26-17-8-19(29-3)25-11-18(17)27-21/h5-8,11H,1-4H3,(H,26,27)/b15-6+
InChIKeyXTNJXMZWPNEQGS-GIDUJCDVSA-N
XLogP4.38
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-3-carbonitrile
CID 167130533
2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-propan-2-ylthiophene-3-carbonitrile
CID 166058688
methyl 4-cyano-5-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]thiophene-2-carboxylate
CID 175425454
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
3-[2,5-dimethyl-1-(3-methyl-4-pyridinyl)pyrrol-3-yl]-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)prop-2-enenitrile
CID 175900632
ethyl 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methyl-1H-pyrrole-3-carboxylate
CID 166058647
2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile
CID 175112185
3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3359721
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
CID 175106645
4-[3-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 3901270
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163326720

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]-5-methoxythiophene-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]-5-methoxythiophene-3-carbonitrile (CID 166058697) is 2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-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]-5-methoxythiophene-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]-5-methoxythiophene-3-carbonitrile is COc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(OC)cc4C#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]-5-methoxythiophene-3-carbonitrile?
The InChIKey is XTNJXMZWPNEQGS-GIDUJCDVSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-12-5-14(13(2)28(12)22-16(10-24)7-20(30-4)31-22)6-15(9-23)21-26-17-8-19(29-3)25-11-18(17)27-21/h5-8,11H,1-4H3,(H,26,27)/b15-6+.
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]-5-methoxythiophene-3-carbonitrile?
2-[3-[(E)-2-cyano-2-(6-methoxy-3H-imidazo[4,5-c]pyridin-2-yl)ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methoxythiophene-3-carbonitrile has a molecular weight of 430.49 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-5-methoxythiophene-3-carbonitrile is sourced from PubChem (CID 166058697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).