3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid

C25H28Cl2N2O4SSi — CID 69245633

About 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid (PubChem CID 69245633) has the molecular formula C25H28Cl2N2O4SSi and a molecular weight of 551.57 g/mol. Its IUPAC name is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid
• PubChem CID: 69245633
• Molecular Formula: C25H28Cl2N2O4SSi
• Molecular Weight: 551.57 g/mol
• Exact Mass: 550.09
• IUPAC Name: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid
• SMILES: C[C@@H](Oc1cc(-n2cnc3c2CC(Cl)C(OCC[Si](C)(C)C)=C3)sc1C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C25H28Cl2N2O4SSi/c1-15(16-7-5-6-8-17(16)26)33-22-13-23(34-24(22)25(30)31)29-14-28-19-12-21(18(27)11-20(19)29)32-9-10-35(2,3)4/h5-8,12-15,18H,9-11H2,1-4H3,(H,30,31)/t15-,18?/m1/s1
• InChIKey: YBWJLCZEFVCXSZ-NNJIEVJOSA-N
• XLogP: 7.28
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid (CID 69245633) is 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid is C[C@@H](Oc1cc(-n2cnc3c2CC(Cl)C(OCC[Si](C)(C)C)=C3)sc1C(=O)O)c1ccccc1Cl.

What is the InChIKey of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid?

The InChIKey is YBWJLCZEFVCXSZ-NNJIEVJOSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4SSi/c1-15(16-7-5-6-8-17(16)26)33-22-13-23(34-24(22)25(30)31)29-14-28-19-12-21(18(27)11-20(19)29)32-9-10-35(2,3)4/h5-8,12-15,18H,9-11H2,1-4H3,(H,30,31)/t15-,18?/m1/s1.

What are the key properties of 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid?

3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 551.57 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[6-chloro-5-(2-trimethylsilylethoxy)-6,7-dihydrobenzimidazol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 69245633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).