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

C24H22N6OS — CID 166058688

IUPAC2-[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
SMILESCOc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(C(C)C)cc4C#N)c3C)[nH]c2cn1
InChIInChI=1S/C24H22N6OS/c1-13(2)21-8-18(11-26)24(32-21)30-14(3)6-16(15(30)4)7-17(10-25)23-28-19-9-22(31-5)27-12-20(19)29-23/h6-9,12-13H,1-5H3,(H,28,29)/b17-7+
InChIKeyCIETWJYURKGMRJ-REZTVBANSA-N
MW442.55 g/mol
LogP5.49
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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carbonitrile (PubChem CID 166058688) has the molecular formula C24H22N6OS and a molecular weight of 442.55 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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carbonitrile
PubChem CID166058688
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name2-[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
SMILESCOc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(C(C)C)cc4C#N)c3C)[nH]c2cn1
InChIInChI=1S/C24H22N6OS/c1-13(2)21-8-18(11-26)24(32-21)30-14(3)6-16(15(30)4)7-17(10-25)23-28-19-9-22(31-5)27-12-20(19)29-23/h6-9,12-13H,1-5H3,(H,28,29)/b17-7+
InChIKeyCIETWJYURKGMRJ-REZTVBANSA-N
XLogP5.49
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carbonitrile (CID 166058688) is 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.
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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carbonitrile is COc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(C(C)C)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-propan-2-ylthiophene-3-carbonitrile?
The InChIKey is CIETWJYURKGMRJ-REZTVBANSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-13(2)21-8-18(11-26)24(32-21)30-14(3)6-16(15(30)4)7-17(10-25)23-28-19-9-22(31-5)27-12-20(19)29-23/h6-9,12-13H,1-5H3,(H,28,29)/b17-7+.
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-propan-2-ylthiophene-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-propan-2-ylthiophene-3-carbonitrile has a molecular weight of 442.55 g/mol, XLogP of 5.49, 5 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]-5-propan-2-ylthiophene-3-carbonitrile is sourced from PubChem (CID 166058688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).