[2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate

C26H26F3N3O5S — CID 14622530

About [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate

[2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 14622530) has the molecular formula C26H26F3N3O5S and a molecular weight of 549.57 g/mol. Its IUPAC name is [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 14622530
• Molecular Formula: C26H26F3N3O5S
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.15
• IUPAC Name: [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: COc1cc2ccnc(CS(=O)c3nc4ccccc4n3COC(=O)C(C)(C)C)c2cc1OCC(F)(F)F
• InChI: InChI=1S/C26H26F3N3O5S/c1-25(2,3)23(33)37-15-32-20-8-6-5-7-18(20)31-24(32)38(34)13-19-17-12-22(36-14-26(27,28)29)21(35-4)11-16(17)9-10-30-19/h5-12H,13-15H2,1-4H3
• InChIKey: GFMOOBIXDRIKOM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate (CID 14622530) is [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate is COc1cc2ccnc(CS(=O)c3nc4ccccc4n3COC(=O)C(C)(C)C)c2cc1OCC(F)(F)F.

What is the InChIKey of [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is GFMOOBIXDRIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5S/c1-25(2,3)23(33)37-15-32-20-8-6-5-7-18(20)31-24(32)38(34)13-19-17-12-22(36-14-26(27,28)29)21(35-4)11-16(17)9-10-30-19/h5-12H,13-15H2,1-4H3.

What are the key properties of [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate?

[2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 549.57 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-methoxy-7-(2,2,2-trifluoroethoxy)isoquinolin-1-yl]methylsulfinyl]benzimidazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14622530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).