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

C23H27ClN4O3S — CID 164725886

IUPAC(2'S,4S,6'S,7S)-2-chloro-2'-[1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCc1ccccc1C(O)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C23H27ClN4O3S/c1-13-5-3-4-6-15(13)19(29)11-28-10-18(26-27-28)17-9-23(8-14(2)25-17)22-16(7-21(24)32-22)20(30)12-31-23/h3-7,10,14,17,19-20,25,29-30H,8-9,11-12H2,1-2H3/t14-,17-,19?,20+,23-/m0/s1
InChIKeyBABNKNJCLHZWGQ-IKAXHAGASA-N
MW475.01 g/mol
LogP3.81
Rot. Bonds4

About (2'S,4S,6'S,7S)-2-chloro-2'-[1-[2-hydroxy-2-(2-methylphenyl)ethyl]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-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 164725886) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is (2'S,4S,6'S,7S)-2-chloro-2'-[1-[2-hydroxy-2-(2-methylphenyl)ethyl]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-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID164725886
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name(2'S,4S,6'S,7S)-2-chloro-2'-[1-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESCc1ccccc1C(O)Cn1cc([C@@H]2C[C@]3(C[C@H](C)N2)OC[C@@H](O)c2cc(Cl)sc23)nn1
InChIInChI=1S/C23H27ClN4O3S/c1-13-5-3-4-6-15(13)19(29)11-28-10-18(26-27-28)17-9-23(8-14(2)25-17)22-16(7-21(24)32-22)20(30)12-31-23/h3-7,10,14,17,19-20,25,29-30H,8-9,11-12H2,1-2H3/t14-,17-,19?,20+,23-/m0/s1
InChIKeyBABNKNJCLHZWGQ-IKAXHAGASA-N
XLogP3.81
TPSA92.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[2-hydroxy-2-(2-methylphenyl)ethyl]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-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 164725886) is (2'S,4S,6'S,7S)-2-chloro-2'-[1-[2-hydroxy-2-(2-methylphenyl)ethyl]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-[2-hydroxy-2-(2-methylphenyl)ethyl]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-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is Cc1ccccc1C(O)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-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is BABNKNJCLHZWGQ-IKAXHAGASA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-13-5-3-4-6-15(13)19(29)11-28-10-18(26-27-28)17-9-23(8-14(2)25-17)22-16(7-21(24)32-22)20(30)12-31-23/h3-7,10,14,17,19-20,25,29-30H,8-9,11-12H2,1-2H3/t14-,17-,19?,20+,23-/m0/s1.
What are the key properties of (2'S,4S,6'S,7S)-2-chloro-2'-[1-[2-hydroxy-2-(2-methylphenyl)ethyl]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-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 475.01 g/mol, XLogP of 3.81, 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-[2-hydroxy-2-(2-methylphenyl)ethyl]triazol-4-yl]-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 164725886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).