(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

C21H25NO3S — CID 142818557

IUPAC(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESC[C@@H]1CCN(CCOc2ccc([C@H]3CSc4cc(O)ccc4O3)cc2)C1
InChIInChI=1S/C21H25NO3S/c1-15-8-9-22(13-15)10-11-24-18-5-2-16(3-6-18)20-14-26-21-12-17(23)4-7-19(21)25-20/h2-7,12,15,20,23H,8-11,13-14H2,1H3/t15-,20-/m1/s1
InChIKeyVZXOVBLUMJIFSI-FOIQADDNSA-N
MW371.50 g/mol
LogP4.34
Rot. Bonds5

About (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol

(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (PubChem CID 142818557) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.

Molecular Properties

Compound Name(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
PubChem CID142818557
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
SMILESC[C@@H]1CCN(CCOc2ccc([C@H]3CSc4cc(O)ccc4O3)cc2)C1
InChIInChI=1S/C21H25NO3S/c1-15-8-9-22(13-15)10-11-24-18-5-2-16(3-6-18)20-14-26-21-12-17(23)4-7-19(21)25-20/h2-7,12,15,20,23H,8-11,13-14H2,1H3/t15-,20-/m1/s1
InChIKeyVZXOVBLUMJIFSI-FOIQADDNSA-N
XLogP4.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709
ethane;(2S)-2-[4-[2-(2-methylpyrrolidin-1-yl)ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
CID 142819090
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10152337
(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
CID 142823258
(2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 11431419
3-(3-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-6-ol
CID 54766328
(3R,4S)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol;(3S)-3-methyl-1-(2-phenoxyethyl)pyrrolidine
CID 142952877
(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10116761
(2S)-2-phenyl-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 102374647
3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol
CID 123793948
(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-2-[4-[2-[(2R,3S)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-2-[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-3-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol);(2S,3R)-2-[4-[2-(3,3-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol;(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;bis((2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol)
CID 158715289
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The IUPAC name of (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol (CID 142818557) is (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol.
What is the SMILES notation for (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The canonical SMILES for (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is C[C@@H]1CCN(CCOc2ccc([C@H]3CSc4cc(O)ccc4O3)cc2)C1.
What is the InChIKey of (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
The InChIKey is VZXOVBLUMJIFSI-FOIQADDNSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-8-9-22(13-15)10-11-24-18-5-2-16(3-6-18)20-14-26-21-12-17(23)4-7-19(21)25-20/h2-7,12,15,20,23H,8-11,13-14H2,1H3/t15-,20-/m1/s1.
What are the key properties of (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol?
(2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol has a molecular weight of 371.50 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol is sourced from PubChem (CID 142818557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).