(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C18H25ClN4O3S — CID 164725952

IUPAC(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC(CO)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C18H25ClN4O3S/c1-10(8-24)6-23-7-14(21-22-23)13-5-18(4-11(2)20-13)17-12(3-16(19)27-17)15(25)9-26-18/h3,7,10-11,13,15,20,24-25H,4-6,8-9H2,1-2H3/t10?,11-,13-,15+,18-/m0/s1
InChIKeyGHHQRHYRYJWWOW-POZKEREOSA-N
MW412.94 g/mol
LogP2.39
Rot. Bonds4

About (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 164725952) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID164725952
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Name(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCC(CO)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C18H25ClN4O3S/c1-10(8-24)6-23-7-14(21-22-23)13-5-18(4-11(2)20-13)17-12(3-16(19)27-17)15(25)9-26-18/h3,7,10-11,13,15,20,24-25H,4-6,8-9H2,1-2H3/t10?,11-,13-,15+,18-/m0/s1
InChIKeyGHHQRHYRYJWWOW-POZKEREOSA-N
XLogP2.39
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(2-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725782
(2'S,4S,6'S,7S)-2-chloro-2'-[1-[[4-(hydroxymethyl)oxan-4-yl]methyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 164725636
(2R)-4-[4-[(2'S,6'S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-2-methylbutan-1-ol
CID 164726090
1-[4-(2-chloro-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-2'-yl)triazol-1-yl]butan-2-ol
CID 164726094
(2'S,6'S)-2-chloro-2'-methyl-6'-(1-methylpyrazol-4-yl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
CID 177273141
1-[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]-3-methoxypropan-2-ol
CID 164726170
(2'S,4S,6'S,7S)-2-chloro-2'-methyl-6'-[1-(trideuteriomethyl)triazol-4-yl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol;2'-(difluoromethyl)-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine];(2'S,4S,6'S,7R)-2'-methyl-6'-(1-methyltriazol-4-yl)-2-(trifluoromethyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-7-ol
CID 164987267
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-(oxan-4-ylmethyl)triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 164725620
(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
CID 168912613
(2'S,6'S,7S)-2-chloro-4,4-difluoro-2'-methyl-6'-[1-[2-(5-methylpyrazol-1-yl)ethyl]triazol-4-yl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 164726084
5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one
CID 164725846

Frequently Asked Questions

What is the IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 164725952) is (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is CC(CO)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OC[C@@H](O)c2cc(Cl)sc23)nn1.
What is the InChIKey of (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is GHHQRHYRYJWWOW-POZKEREOSA-N. The full InChI is InChI=1S/C18H25ClN4O3S/c1-10(8-24)6-23-7-14(21-22-23)13-5-18(4-11(2)20-13)17-12(3-16(19)27-17)15(25)9-26-18/h3,7,10-11,13,15,20,24-25H,4-6,8-9H2,1-2H3/t10?,11-,13-,15+,18-/m0/s1.
What are the key properties of (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
(2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 412.94 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,4S,6'S,7S)-2-chloro-2'-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 164725952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).