(2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C22H28ClNO4S — CID 169140308

IUPAC(2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC[C@H]1C[C@@]2(CCN1Cc1cccc(OCCO)c1)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C22H28ClNO4S/c1-2-16-12-22(21-18(11-20(23)29-21)19(26)14-28-22)6-7-24(16)13-15-4-3-5-17(10-15)27-9-8-25/h3-5,10-11,16,19,25-26H,2,6-9,12-14H2,1H3/t16-,19-,22+/m0/s1
InChIKeyYFKARBZCZWSYAO-XWFZLUIHSA-N
MW437.99 g/mol
LogP4.11
Rot. Bonds6

About (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169140308) has the molecular formula C22H28ClNO4S and a molecular weight of 437.99 g/mol. Its IUPAC name is (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169140308
Molecular FormulaC22H28ClNO4S
Molecular Weight437.99 g/mol
Exact Mass437.14
IUPAC Name(2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC[C@H]1C[C@@]2(CCN1Cc1cccc(OCCO)c1)OC[C@H](O)c1cc(Cl)sc12
InChIInChI=1S/C22H28ClNO4S/c1-2-16-12-22(21-18(11-20(23)29-21)19(26)14-28-22)6-7-24(16)13-15-4-3-5-17(10-15)27-9-8-25/h3-5,10-11,16,19,25-26H,2,6-9,12-14H2,1H3/t16-,19-,22+/m0/s1
InChIKeyYFKARBZCZWSYAO-XWFZLUIHSA-N
XLogP4.11
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol with MolForge

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Related Compounds

(2'S,4R,7R)-2-chloro-1'-(3-hydroxybutyl)-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 176762378
2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 169140740
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
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(5S,6S)-8-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156656
2-[(2R)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98571195
2-[(2S)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635094
2-[3-[[(2S,3R)-2-(hydroxymethyl)-3-phenylmorpholin-4-yl]methyl]phenoxy]ethanol
CID 134699437
2-chloro-2'-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 175725299
(3R,4S)-4-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 74251336
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45208333
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45243889
2-[3-[[(2S)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]ethanol
CID 125002714

Frequently Asked Questions

What is the IUPAC name of (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169140308) is (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is CC[C@H]1C[C@@]2(CCN1Cc1cccc(OCCO)c1)OC[C@H](O)c1cc(Cl)sc12.
What is the InChIKey of (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is YFKARBZCZWSYAO-XWFZLUIHSA-N. The full InChI is InChI=1S/C22H28ClNO4S/c1-2-16-12-22(21-18(11-20(23)29-21)19(26)14-28-22)6-7-24(16)13-15-4-3-5-17(10-15)27-9-8-25/h3-5,10-11,16,19,25-26H,2,6-9,12-14H2,1H3/t16-,19-,22+/m0/s1.
What are the key properties of (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 437.99 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4R,7R)-2-chloro-2'-ethyl-1'-[[3-(2-hydroxyethoxy)phenyl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169140308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).