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

C17H21ClN2O2S — CID 164726043

IUPAC(2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)on1
InChIInChI=1S/C17H21ClN2O2S/c1-3-12-7-14(22-20-12)13-9-17(8-10(2)19-13)16-11(4-5-21-17)6-15(18)23-16/h6-7,10,13,19H,3-5,8-9H2,1-2H3/t10-,13-,17-/m0/s1
InChIKeySODZANJEFOFVDJ-SVKFGRERSA-N
MW352.89 g/mol
LogP4.23
Rot. Bonds2

About (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164726043) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164726043
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)on1
InChIInChI=1S/C17H21ClN2O2S/c1-3-12-7-14(22-20-12)13-9-17(8-10(2)19-13)16-11(4-5-21-17)6-15(18)23-16/h6-7,10,13,19H,3-5,8-9H2,1-2H3/t10-,13-,17-/m0/s1
InChIKeySODZANJEFOFVDJ-SVKFGRERSA-N
XLogP4.23
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164726043) is (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is CCc1cc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)on1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is SODZANJEFOFVDJ-SVKFGRERSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-3-12-7-14(22-20-12)13-9-17(8-10(2)19-13)16-11(4-5-21-17)6-15(18)23-16/h6-7,10,13,19H,3-5,8-9H2,1-2H3/t10-,13-,17-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 352.89 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-(3-ethyl-1,2-oxazol-5-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164726043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).