2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile

C23H16F3N5OS — CID 175112185

IUPAC2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile
SMILESCc1cc(C#N)c(-n2c(C)cc(C=C(C#N)c3nc4ccc(OC(F)(F)F)cc4[nH]3)c2C)s1
InChIInChI=1S/C23H16F3N5OS/c1-12-6-15(14(3)31(12)22-17(11-28)7-13(2)33-22)8-16(10-27)21-29-19-5-4-18(9-20(19)30-21)32-23(24,25)26/h4-9H,1-3H3,(H,29,30)
InChIKeyIALILSDJCQEBBX-UHFFFAOYSA-N
MW467.48 g/mol
LogP6.17
Rot. Bonds4

About 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile

2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile (PubChem CID 175112185) has the molecular formula C23H16F3N5OS and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile
PubChem CID175112185
Molecular FormulaC23H16F3N5OS
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC Name2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile
SMILESCc1cc(C#N)c(-n2c(C)cc(C=C(C#N)c3nc4ccc(OC(F)(F)F)cc4[nH]3)c2C)s1
InChIInChI=1S/C23H16F3N5OS/c1-12-6-15(14(3)31(12)22-17(11-28)7-13(2)33-22)8-16(10-27)21-29-19-5-4-18(9-20(19)30-21)32-23(24,25)26/h4-9H,1-3H3,(H,29,30)
InChIKeyIALILSDJCQEBBX-UHFFFAOYSA-N
XLogP6.17
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.48
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile?
The IUPAC name of 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile (CID 175112185) is 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile?
The canonical SMILES for 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile is Cc1cc(C#N)c(-n2c(C)cc(C=C(C#N)c3nc4ccc(OC(F)(F)F)cc4[nH]3)c2C)s1.
What is the InChIKey of 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile?
The InChIKey is IALILSDJCQEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5OS/c1-12-6-15(14(3)31(12)22-17(11-28)7-13(2)33-22)8-16(10-27)21-29-19-5-4-18(9-20(19)30-21)32-23(24,25)26/h4-9H,1-3H3,(H,29,30).
What are the key properties of 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile?
2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile has a molecular weight of 467.48 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyano-2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethenyl]-2,5-dimethylpyrrol-1-yl]-5-methylthiophene-3-carbonitrile is sourced from PubChem (CID 175112185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).