5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one

C24H22N4OS — CID 23581665

IUPAC5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCCc1ccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H22N4OS/c1-4-15-7-9-16(10-8-15)21-22(26-23(25-21)20-6-5-13-30-20)17-11-12-18-19(14-17)28(3)24(29)27(18)2/h5-14H,4H2,1-3H3,(H,25,26)
InChIKeyLXTITNUUSMGALH-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.22
Rot. Bonds4

About 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one

5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 23581665) has the molecular formula C24H22N4OS and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID23581665
Molecular FormulaC24H22N4OS
Molecular Weight414.53 g/mol
Exact Mass414.15
IUPAC Name5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCCc1ccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C24H22N4OS/c1-4-15-7-9-16(10-8-15)21-22(26-23(25-21)20-6-5-13-30-20)17-11-12-18-19(14-17)28(3)24(29)27(18)2/h5-14H,4H2,1-3H3,(H,25,26)
InChIKeyLXTITNUUSMGALH-UHFFFAOYSA-N
XLogP5.22
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one (CID 23581665) is 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one is CCc1ccc(-c2[nH]c(-c3cccs3)nc2-c2ccc3c(c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is LXTITNUUSMGALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4OS/c1-4-15-7-9-16(10-8-15)21-22(26-23(25-21)20-6-5-13-30-20)17-11-12-18-19(14-17)28(3)24(29)27(18)2/h5-14H,4H2,1-3H3,(H,25,26).
What are the key properties of 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one?
5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 414.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-ethylphenyl)-2-thiophen-2-yl-1H-imidazol-4-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 23581665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).