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

C24H29ClN4O3S — CID 164725893

IUPAC(2'S,4S,6'S,7S)-2-chloro-2'-[1-[3-hydroxy-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCc1ccccc1C(O)CCn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C24H29ClN4O3S/c1-14-5-3-4-6-16(14)20(30)7-8-29-12-19(27-28-29)18-11-24(10-15(2)26-18)23-17(9-22(25)33-23)21(31)13-32-24/h3-6,9,12,15,18,20-21,26,30-31H,7-8,10-11,13H2,1-2H3/t15-,18-,20?,21+,24-/m0/s1
InChIKeyLGQBSEIVRUNUKS-URFNMUIQSA-N
MW489.04 g/mol
LogP4.20
Rot. Bonds5

About (2'S,4S,6'S,7S)-2-chloro-2'-[1-[3-hydroxy-3-(2-methylphenyl)propyl]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-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 164725893) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is (2'S,4S,6'S,7S)-2-chloro-2'-[1-[3-hydroxy-3-(2-methylphenyl)propyl]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-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID164725893
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Name(2'S,4S,6'S,7S)-2-chloro-2'-[1-[3-hydroxy-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCc1ccccc1C(O)CCn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C24H29ClN4O3S/c1-14-5-3-4-6-16(14)20(30)7-8-29-12-19(27-28-29)18-11-24(10-15(2)26-18)23-17(9-22(25)33-23)21(31)13-32-24/h3-6,9,12,15,18,20-21,26,30-31H,7-8,10-11,13H2,1-2H3/t15-,18-,20?,21+,24-/m0/s1
InChIKeyLGQBSEIVRUNUKS-URFNMUIQSA-N
XLogP4.20
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[3-hydroxy-3-(2-methylphenyl)propyl]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-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 164725893) is (2'S,4S,6'S,7S)-2-chloro-2'-[1-[3-hydroxy-3-(2-methylphenyl)propyl]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-3-(2-methylphenyl)propyl]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-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is Cc1ccccc1C(O)CCn1cc([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-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is LGQBSEIVRUNUKS-URFNMUIQSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-14-5-3-4-6-16(14)20(30)7-8-29-12-19(27-28-29)18-11-24(10-15(2)26-18)23-17(9-22(25)33-23)21(31)13-32-24/h3-6,9,12,15,18,20-21,26,30-31H,7-8,10-11,13H2,1-2H3/t15-,18-,20?,21+,24-/m0/s1.
What are the key properties of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[3-hydroxy-3-(2-methylphenyl)propyl]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-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 489.04 g/mol, XLogP of 4.20, 5 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-3-(2-methylphenyl)propyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 164725893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).