1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one

C22H18N4OS — CID 23581429

IUPAC1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3nc(-c4cccs4)[nH]c3-c3ccccc3)ccc21
InChIInChI=1S/C22H18N4OS/c1-25-16-11-10-15(13-17(16)26(2)22(25)27)20-19(14-7-4-3-5-8-14)23-21(24-20)18-9-6-12-28-18/h3-13H,1-2H3,(H,23,24)
InChIKeyBGHIDCKSJFHXNY-UHFFFAOYSA-N
MW386.48 g/mol
LogP4.66
Rot. Bonds3

About 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one

1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one (PubChem CID 23581429) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one
PubChem CID23581429
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(-c3nc(-c4cccs4)[nH]c3-c3ccccc3)ccc21
InChIInChI=1S/C22H18N4OS/c1-25-16-11-10-15(13-17(16)26(2)22(25)27)20-19(14-7-4-3-5-8-14)23-21(24-20)18-9-6-12-28-18/h3-13H,1-2H3,(H,23,24)
InChIKeyBGHIDCKSJFHXNY-UHFFFAOYSA-N
XLogP4.66
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 54.66
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 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one (CID 23581429) is 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one is Cn1c(=O)n(C)c2cc(-c3nc(-c4cccs4)[nH]c3-c3ccccc3)ccc21.
What is the InChIKey of 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one?
The InChIKey is BGHIDCKSJFHXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-25-16-11-10-15(13-17(16)26(2)22(25)27)20-19(14-7-4-3-5-8-14)23-21(24-20)18-9-6-12-28-18/h3-13H,1-2H3,(H,23,24).
What are the key properties of 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one?
1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one has a molecular weight of 386.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(5-phenyl-2-thiophen-2-yl-1H-imidazol-4-yl)benzimidazol-2-one is sourced from PubChem (CID 23581429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).