2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile

C22H17N5S — CID 175106645

IUPAC2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
SMILESCc1csc(-n2c(C)cc(C=C(C#N)c3nc4ccccc4[nH]3)c2C)c1C#N
InChIInChI=1S/C22H17N5S/c1-13-12-28-22(18(13)11-24)27-14(2)8-16(15(27)3)9-17(10-23)21-25-19-6-4-5-7-20(19)26-21/h4-9,12H,1-3H3,(H,25,26)
InChIKeyDRQSDACUEOMYAS-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.28
Rot. Bonds3

About 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile

2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile (PubChem CID 175106645) has the molecular formula C22H17N5S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
PubChem CID175106645
Molecular FormulaC22H17N5S
Molecular Weight383.48 g/mol
Exact Mass383.12
IUPAC Name2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile
SMILESCc1csc(-n2c(C)cc(C=C(C#N)c3nc4ccccc4[nH]3)c2C)c1C#N
InChIInChI=1S/C22H17N5S/c1-13-12-28-22(18(13)11-24)27-14(2)8-16(15(27)3)9-17(10-23)21-25-19-6-4-5-7-20(19)26-21/h4-9,12H,1-3H3,(H,25,26)
InChIKeyDRQSDACUEOMYAS-UHFFFAOYSA-N
XLogP5.28
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
2-[3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7317266
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 56777683
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
2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 4576005
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-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3994579

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?
The IUPAC name of 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile (CID 175106645) is 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile is Cc1csc(-n2c(C)cc(C=C(C#N)c3nc4ccccc4[nH]3)c2C)c1C#N.
What is the InChIKey of 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?
The InChIKey is DRQSDACUEOMYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5S/c1-13-12-28-22(18(13)11-24)27-14(2)8-16(15(27)3)9-17(10-23)21-25-19-6-4-5-7-20(19)26-21/h4-9,12H,1-3H3,(H,25,26).
What are the key properties of 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile?
2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile has a molecular weight of 383.48 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-4-methylthiophene-3-carbonitrile is sourced from PubChem (CID 175106645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).