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

C35H37F2NS — CID 174197244

IUPAC(3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine
SMILESC=Cc1ccc2c(Cc3ccc(C[C@H]4CCN(CCCF)C4)cc3)c(C(=C)c3c(C)cc(F)cc3C)sc2c1
InChIInChI=1S/C35H37F2NS/c1-5-26-11-12-31-32(35(39-33(31)21-26)25(4)34-23(2)17-30(37)18-24(34)3)20-28-9-7-27(8-10-28)19-29-13-16-38(22-29)15-6-14-36/h5,7-12,17-18,21,29H,1,4,6,13-16,19-20,22H2,2-3H3/t29-/m1/s1
InChIKeyNEQYNROGZOFMFO-GDLZYMKVSA-N
MW541.75 g/mol
LogP9.18
Rot. Bonds10

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

(3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine (PubChem CID 174197244) has the molecular formula C35H37F2NS and a molecular weight of 541.75 g/mol. Its IUPAC name is (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine
PubChem CID174197244
Molecular FormulaC35H37F2NS
Molecular Weight541.75 g/mol
Exact Mass541.26
IUPAC Name(3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine
SMILESC=Cc1ccc2c(Cc3ccc(C[C@H]4CCN(CCCF)C4)cc3)c(C(=C)c3c(C)cc(F)cc3C)sc2c1
InChIInChI=1S/C35H37F2NS/c1-5-26-11-12-31-32(35(39-33(31)21-26)25(4)34-23(2)17-30(37)18-24(34)3)20-28-9-7-27(8-10-28)19-29-13-16-38(22-29)15-6-14-36/h5,7-12,17-18,21,29H,1,4,6,13-16,19-20,22H2,2-3H3/t29-/m1/s1
InChIKeyNEQYNROGZOFMFO-GDLZYMKVSA-N
XLogP9.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[4-[2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-6-methyl-1-benzothiophen-3-yl]phenoxy]-1-(3-fluoropropyl)pyrrolidine
CID 163775316
(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]methyl]phenyl]-7-ethenyl-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170959915
[2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate
CID 146382138
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone
CID 170212816
diethyl [2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] phosphate
CID 151321354
(2,4-difluoro-6-methylphenyl)-[3-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
CID 170214327
3-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]propanoic acid
CID 119136182
3-[(2,4-dimethylphenyl)methyl]-1-(3-fluoropropyl)azetidine
CID 163262685
1-[4-[[1-(3-fluorobutyl)piperidin-3-yl]methyl]phenyl]ethanol
CID 153405646
3-[2-(4-bromophenyl)ethyl]-1-(3-fluoropropyl)pyrrolidine
CID 163585810
methyl 5-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]pentanoate
CID 166613684
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone
CID 153334488

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine?
The IUPAC name of (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine (CID 174197244) is (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine.
What is the SMILES notation for (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine?
The canonical SMILES for (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine is C=Cc1ccc2c(Cc3ccc(C[C@H]4CCN(CCCF)C4)cc3)c(C(=C)c3c(C)cc(F)cc3C)sc2c1.
What is the InChIKey of (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine?
The InChIKey is NEQYNROGZOFMFO-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H37F2NS/c1-5-26-11-12-31-32(35(39-33(31)21-26)25(4)34-23(2)17-30(37)18-24(34)3)20-28-9-7-27(8-10-28)19-29-13-16-38(22-29)15-6-14-36/h5,7-12,17-18,21,29H,1,4,6,13-16,19-20,22H2,2-3H3/t29-/m1/s1.
What are the key properties of (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine?
(3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine has a molecular weight of 541.75 g/mol, XLogP of 9.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[[6-ethenyl-2-[1-(4-fluoro-2,6-dimethylphenyl)ethenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]-1-(3-fluoropropyl)pyrrolidine is sourced from PubChem (CID 174197244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).