3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol

C36H36N4O3S — CID 144717203

About 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol

3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol (PubChem CID 144717203) has the molecular formula C36H36N4O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol.

Molecular Properties

• Compound Name: 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol
• PubChem CID: 144717203
• Molecular Formula: C36H36N4O3S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.25
• IUPAC Name: 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol
• SMILES: CC(C)(C=O)Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(SN)cc2)cc1.CO
• InChI: InChI=1S/C35H32N4O2S.CH4O/c1-35(2,23-40)20-34-38-32-19-29(41-22-28-14-11-27-5-3-4-6-31(27)37-28)15-18-33(32)39(34)21-24-7-9-25(10-8-24)26-12-16-30(42-36)17-13-26;1-2/h3-19,23H,20-22,36H2,1-2H3;2H,1H3
• InChIKey: OSPZDINZQXFDRE-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 103.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol?

The IUPAC name of 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol (CID 144717203) is 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol.

What is the SMILES notation for 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol?

The canonical SMILES for 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol is CC(C)(C=O)Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(SN)cc2)cc1.CO.

What is the InChIKey of 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol?

The InChIKey is OSPZDINZQXFDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O2S.CH4O/c1-35(2,23-40)20-34-38-32-19-29(41-22-28-14-11-27-5-3-4-6-31(27)37-28)15-18-33(32)39(34)21-24-7-9-25(10-8-24)26-12-16-30(42-36)17-13-26;1-2/h3-19,23H,20-22,36H2,1-2H3;2H,1H3.

What are the key properties of 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol?

3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol has a molecular weight of 604.78 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol is sourced from PubChem (CID 144717203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).