(4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole

C25H18F6N4O2S2 — CID 145150592

About (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole

(4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole (PubChem CID 145150592) has the molecular formula C25H18F6N4O2S2 and a molecular weight of 584.57 g/mol. Its IUPAC name is (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole.

Molecular Properties

• Compound Name: (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole
• PubChem CID: 145150592
• Molecular Formula: C25H18F6N4O2S2
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.08
• IUPAC Name: (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole
• SMILES: CCS(=O)(=O)c1c(-c2nc3c(n2C)/C=C\C=C/C(C(F)(F)F)=C\3)sc2cc(-n3ccc(C(F)(F)F)n3)ccc12
• InChI: InChI=1S/C25H18F6N4O2S2/c1-3-39(36,37)22-16-9-8-15(35-11-10-20(33-35)25(29,30)31)13-19(16)38-21(22)23-32-17-12-14(24(26,27)28)6-4-5-7-18(17)34(23)2/h4-13H,3H2,1-2H3/b5-4?,6-4?,7-5-,14-6?,14-12+,17-12+,18-7+
• InChIKey: OEAWNGQMPMFVGU-LCOYERONSA-N
• XLogP: 6.83
• TPSA: 69.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole?

The IUPAC name of (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole (CID 145150592) is (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole.

What is the SMILES notation for (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole?

The canonical SMILES for (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole is CCS(=O)(=O)c1c(-c2nc3c(n2C)/C=C\C=C/C(C(F)(F)F)=C\3)sc2cc(-n3ccc(C(F)(F)F)n3)ccc12.

What is the InChIKey of (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole?

The InChIKey is OEAWNGQMPMFVGU-LCOYERONSA-N. The full InChI is InChI=1S/C25H18F6N4O2S2/c1-3-39(36,37)22-16-9-8-15(35-11-10-20(33-35)25(29,30)31)13-19(16)38-21(22)23-32-17-12-14(24(26,27)28)6-4-5-7-18(17)34(23)2/h4-13H,3H2,1-2H3/b5-4?,6-4?,7-5-,14-6?,14-12+,17-12+,18-7+.

What are the key properties of (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole?

(4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole has a molecular weight of 584.57 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8E)-2-[3-ethylsulfonyl-6-[3-(trifluoromethyl)pyrazol-1-yl]-1-benzothiophen-2-yl]-1-methyl-5-(trifluoromethyl)cycloocta[d]imidazole is sourced from PubChem (CID 145150592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).