(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone

C28H26F2N2O3S — CID 139408886

IUPAC(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESO=C(c1ccc(F)cc1)c1sc2cc(O)ccc2c1Oc1ccc(N[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C28H26F2N2O3S/c29-13-1-14-32-15-12-21(17-32)31-20-6-9-23(10-7-20)35-27-24-11-8-22(33)16-25(24)36-28(27)26(34)18-2-4-19(30)5-3-18/h2-11,16,21,31,33H,1,12-15,17H2/t21-/m0/s1
InChIKeyUPRPCLZHNDQVGF-NRFANRHFSA-N
MW508.59 g/mol
LogP6.62
Rot. Bonds9

About (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone

(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone (PubChem CID 139408886) has the molecular formula C28H26F2N2O3S and a molecular weight of 508.59 g/mol. Its IUPAC name is (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
PubChem CID139408886
Molecular FormulaC28H26F2N2O3S
Molecular Weight508.59 g/mol
Exact Mass508.16
IUPAC Name(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone
SMILESO=C(c1ccc(F)cc1)c1sc2cc(O)ccc2c1Oc1ccc(N[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C28H26F2N2O3S/c29-13-1-14-32-15-12-21(17-32)31-20-6-9-23(10-7-20)35-27-24-11-8-22(33)16-25(24)36-28(27)26(34)18-2-4-19(30)5-3-18/h2-11,16,21,31,33H,1,12-15,17H2/t21-/m0/s1
InChIKeyUPRPCLZHNDQVGF-NRFANRHFSA-N
XLogP6.62
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[3-[4-[[1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-1-benzothiophen-2-yl]methanone
CID 153334496
[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 163538813
[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2-methylphenyl)methanone;[3-[4-[[(3S)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone
CID 163770644
[3-[4-[2-(azetidin-1-yl)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[[(3R)-1-butylpyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluorophenyl)methanone;[6-hydroxy-3-[4-[2-(3-methylazetidin-1-yl)ethoxy]phenoxy]-1-benzothiophen-2-yl]-(2-methylphenyl)methanone
CID 163806258
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenoxy]-6-iodophosphanyloxy-1-benzothiophen-2-yl]methanone
CID 153334488
CID 153334484
CID 153334484
[3-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-hydroxyphenyl)methanone
CID 163813961
[2-(4-fluoro-2,6-dimethylbenzoyl)-3-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophen-6-yl] dihydrogen phosphate
CID 146382138
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
(5-chloro-2-methylphenyl)-[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(2,5-dimethylphenyl)-[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;(5-fluoro-2-methylphenyl)-[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]methanone;[6-hydroxy-3-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]phenoxy]-1-benzothiophen-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 158157138
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone
CID 170212816

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone (CID 139408886) is (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone is O=C(c1ccc(F)cc1)c1sc2cc(O)ccc2c1Oc1ccc(N[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
The InChIKey is UPRPCLZHNDQVGF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26F2N2O3S/c29-13-1-14-32-15-12-21(17-32)31-20-6-9-23(10-7-20)35-27-24-11-8-22(33)16-25(24)36-28(27)26(34)18-2-4-19(30)5-3-18/h2-11,16,21,31,33H,1,12-15,17H2/t21-/m0/s1.
What are the key properties of (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone?
(4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone has a molecular weight of 508.59 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[3-[4-[[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]amino]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 139408886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).