(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone

C29H27F3N2O2S — CID 163858750

About (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone

(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone (PubChem CID 163858750) has the molecular formula C29H27F3N2O2S and a molecular weight of 524.61 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone
• PubChem CID: 163858750
• Molecular Formula: C29H27F3N2O2S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.17
• IUPAC Name: (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone
• SMILES: Cc1ccc(C)c(C(=O)c2sc3cc(O)ccc3c2Nc2ccc(CCN3CC(C(F)(F)F)C3)cc2)c1
• InChI: InChI=1S/C29H27F3N2O2S/c1-17-3-4-18(2)24(13-17)27(36)28-26(23-10-9-22(35)14-25(23)37-28)33-21-7-5-19(6-8-21)11-12-34-15-20(16-34)29(30,31)32/h3-10,13-14,20,33,35H,11-12,15-16H2,1-2H3
• InChIKey: PARCNSWAGRURDA-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone?

The IUPAC name of (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone (CID 163858750) is (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone.

What is the SMILES notation for (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone?

The canonical SMILES for (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone is Cc1ccc(C)c(C(=O)c2sc3cc(O)ccc3c2Nc2ccc(CCN3CC(C(F)(F)F)C3)cc2)c1.

What is the InChIKey of (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone?

The InChIKey is PARCNSWAGRURDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O2S/c1-17-3-4-18(2)24(13-17)27(36)28-26(23-10-9-22(35)14-25(23)37-28)33-21-7-5-19(6-8-21)11-12-34-15-20(16-34)29(30,31)32/h3-10,13-14,20,33,35H,11-12,15-16H2,1-2H3.

What are the key properties of (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone?

(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone has a molecular weight of 524.61 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[3-(trifluoromethyl)azetidin-1-yl]ethyl]anilino]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 163858750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).