(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

IUPAC(3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESC=C(c1sc2cc(C)ccc2c1-c1ccc(O[C@H]2CCN(CCCF)C2)cc1)c1c(C)cc(F)cc1C
InChIInChI=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
InChIKeyMJXOTBMSHMQCIH-MHZLTWQESA-N
MW517.69 g/mol
LogP8.51
Rot. Bonds8

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 CID163775316
Molecular FormulaC32H33F2NOS
Molecular Weight517.69 g/mol
Exact Mass517.23
IUPAC Name(3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
SMILESC=C(c1sc2cc(C)ccc2c1-c1ccc(O[C@H]2CCN(CCCF)C2)cc1)c1c(C)cc(F)cc1C
InChIInChI=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
InChIKeyMJXOTBMSHMQCIH-MHZLTWQESA-N
XLogP8.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).