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

C21H15ClN6OS — CID 167130533

IUPAC5-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
SMILESCOc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(Cl)cc4C#N)c3C)[nH]c2cn1
InChIInChI=1S/C21H15ClN6OS/c1-11-4-13(12(2)28(11)21-15(9-24)6-18(22)30-21)5-14(8-23)20-26-16-7-19(29-3)25-10-17(16)27-20/h4-7,10H,1-3H3,(H,26,27)/b14-5+
InChIKeyKUTRRIGMFKCWTR-LHHJGKSTSA-N
MW434.91 g/mol
LogP5.02
Rot. Bonds4

About 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

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 (PubChem CID 167130533) has the molecular formula C21H15ClN6OS and a molecular weight of 434.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167130533
Molecular FormulaC21H15ClN6OS
Molecular Weight434.91 g/mol
Exact Mass434.07
IUPAC Name5-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
SMILESCOc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(Cl)cc4C#N)c3C)[nH]c2cn1
InChIInChI=1S/C21H15ClN6OS/c1-11-4-13(12(2)28(11)21-15(9-24)6-18(22)30-21)5-14(8-23)20-26-16-7-19(29-3)25-10-17(16)27-20/h4-7,10H,1-3H3,(H,26,27)/b14-5+
InChIKeyKUTRRIGMFKCWTR-LHHJGKSTSA-N
XLogP5.02
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.02
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4sc(Cl)cc4C#N)c3C)[nH]c2cn1.
What is the InChIKey of 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?
The InChIKey is KUTRRIGMFKCWTR-LHHJGKSTSA-N. The full InChI is InChI=1S/C21H15ClN6OS/c1-11-4-13(12(2)28(11)21-15(9-24)6-18(22)30-21)5-14(8-23)20-26-16-7-19(29-3)25-10-17(16)27-20/h4-7,10H,1-3H3,(H,26,27)/b14-5+.
What are the key properties of 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?
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 has a molecular weight of 434.91 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167130533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).