5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid

C31H36ClN7O6SSi — CID 174156026

About 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid

5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid (PubChem CID 174156026) has the molecular formula C31H36ClN7O6SSi and a molecular weight of 698.28 g/mol. Its IUPAC name is 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid
• PubChem CID: 174156026
• Molecular Formula: C31H36ClN7O6SSi
• Molecular Weight: 698.28 g/mol
• Exact Mass: 697.19
• IUPAC Name: 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)O)S(=O)(=O)C6)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C31H36ClN7O6SSi/c1-20-35-24-6-5-23(13-27(24)38(20)19-44-11-12-47(2,3)4)45-28-8-7-25-30(29(28)32)36-26(15-33-25)22-14-34-37(17-22)16-21-9-10-39(31(40)41)46(42,43)18-21/h5-8,13-15,17,21H,9-12,16,18-19H2,1-4H3,(H,40,41)
• InChIKey: BINRFWKEBZLMLV-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 154.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.28
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid?

The IUPAC name of 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid (CID 174156026) is 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid?

The canonical SMILES for 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(CC6CCN(C(=O)O)S(=O)(=O)C6)c5)nc4c3Cl)cc2n1COCC[Si](C)(C)C.

What is the InChIKey of 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid?

The InChIKey is BINRFWKEBZLMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O6SSi/c1-20-35-24-6-5-23(13-27(24)38(20)19-44-11-12-47(2,3)4)45-28-8-7-25-30(29(28)32)36-26(15-33-25)22-14-34-37(17-22)16-21-9-10-39(31(40)41)46(42,43)18-21/h5-8,13-15,17,21H,9-12,16,18-19H2,1-4H3,(H,40,41).

What are the key properties of 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid?

5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid has a molecular weight of 698.28 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[8-chloro-7-[2-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]oxyquinoxalin-2-yl]pyrazol-1-yl]methyl]-1,1-dioxothiazinane-2-carboxylic acid is sourced from PubChem (CID 174156026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).