(3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine

C32H33F2NOS — CID 163775316

About (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine

(3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine (PubChem CID 163775316) has the molecular formula C32H33F2NOS and a molecular weight of 517.69 g/mol. Its IUPAC name is (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine.

Molecular Properties

• Compound Name: (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
• PubChem CID: 163775316
• Molecular Formula: C32H33F2NOS
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.23
• IUPAC Name: (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
• SMILES: C=C(c1sc2cc(C)ccc2c1-c1ccc(O[C@H]2CCN(CCCF)C2)cc1)c1c(C)cc(F)cc1C
• InChI: InChI=1S/C32H33F2NOS/c1-20-6-11-28-29(16-20)37-32(23(4)30-21(2)17-25(34)18-22(30)3)31(28)24-7-9-26(10-8-24)36-27-12-15-35(19-27)14-5-13-33/h6-11,16-18,27H,4-5,12-15,19H2,1-3H3/t27-/m0/s1
• InChIKey: MJXOTBMSHMQCIH-MHZLTWQESA-N
• XLogP: 8.51
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?

The IUPAC name of (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine (CID 163775316) is (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine.

What is the SMILES notation for (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?

The canonical SMILES for (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine is C=C(c1sc2cc(C)ccc2c1-c1ccc(O[C@H]2CCN(CCCF)C2)cc1)c1c(C)cc(F)cc1C.

What is the InChIKey of (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?

The InChIKey is MJXOTBMSHMQCIH-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33F2NOS/c1-20-6-11-28-29(16-20)37-32(23(4)30-21(2)17-25(34)18-22(30)3)31(28)24-7-9-26(10-8-24)36-27-12-15-35(19-27)14-5-13-33/h6-11,16-18,27H,4-5,12-15,19H2,1-3H3/t27-/m0/s1.

What are the key properties of (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine?

(3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine has a molecular weight of 517.69 g/mol, XLogP of 8.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine is sourced from PubChem (CID 163775316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).