6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

C30H30F2N4O5S — CID 170095206

About 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 170095206) has the molecular formula C30H30F2N4O5S and a molecular weight of 596.66 g/mol. Its IUPAC name is 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 170095206
• Molecular Formula: C30H30F2N4O5S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.19
• IUPAC Name: 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: Cc1ccc(C2(C)Oc3cccc(N4CCN(Cc5nc6sc(C(=O)O)c(F)c6n5CC5CCO5)CC4)c3O2)c(F)c1
• InChI: InChI=1S/C30H30F2N4O5S/c1-17-6-7-19(20(31)14-17)30(2)40-22-5-3-4-21(26(22)41-30)35-11-9-34(10-12-35)16-23-33-28-25(24(32)27(42-28)29(37)38)36(23)15-18-8-13-39-18/h3-7,14,18H,8-13,15-16H2,1-2H3,(H,37,38)
• InChIKey: AXVVRQHMWVTVCC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (CID 170095206) is 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is Cc1ccc(C2(C)Oc3cccc(N4CCN(Cc5nc6sc(C(=O)O)c(F)c6n5CC5CCO5)CC4)c3O2)c(F)c1.

What is the InChIKey of 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is AXVVRQHMWVTVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O5S/c1-17-6-7-19(20(31)14-17)30(2)40-22-5-3-4-21(26(22)41-30)35-11-9-34(10-12-35)16-23-33-28-25(24(32)27(42-28)29(37)38)36(23)15-18-8-13-39-18/h3-7,14,18H,8-13,15-16H2,1-2H3,(H,37,38).

What are the key properties of 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 596.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-[[4-[2-(2-fluoro-4-methylphenyl)-2-methyl-1,3-benzodioxol-4-yl]piperazin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 170095206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).