methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate

C29H28N2O4SSi — CID 58622920

About methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate

methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate (PubChem CID 58622920) has the molecular formula C29H28N2O4SSi and a molecular weight of 528.71 g/mol. Its IUPAC name is methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate
• PubChem CID: 58622920
• Molecular Formula: C29H28N2O4SSi
• Molecular Weight: 528.71 g/mol
• Exact Mass: 528.15
• IUPAC Name: methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-n2cnc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ccc32)cc1O
• InChI: InChI=1S/C29H28N2O4SSi/c1-29(2,3)37(21-11-7-5-8-12-21,22-13-9-6-10-14-22)35-20-15-16-24-23(17-20)30-19-31(24)26-18-25(32)27(36-26)28(33)34-4/h5-19,32H,1-4H3
• InChIKey: NOKLQEURXMWJAV-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate?

The IUPAC name of methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate (CID 58622920) is methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate?

The canonical SMILES for methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ccc32)cc1O.

What is the InChIKey of methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate?

The InChIKey is NOKLQEURXMWJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4SSi/c1-29(2,3)37(21-11-7-5-8-12-21,22-13-9-6-10-14-22)35-20-15-16-24-23(17-20)30-19-31(24)26-18-25(32)27(36-26)28(33)34-4/h5-19,32H,1-4H3.

What are the key properties of methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate?

methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate has a molecular weight of 528.71 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[tert-butyl(diphenyl)silyl]oxybenzimidazol-1-yl]-3-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 58622920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).