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

C17H20ClN3O2S — CID 164725508

IUPAC(2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1nccc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)n1
InChIInChI=1S/C17H20ClN3O2S/c1-10-8-17(15-11(4-6-23-17)7-14(18)24-15)9-13(20-10)12-3-5-19-16(21-12)22-2/h3,5,7,10,13,20H,4,6,8-9H2,1-2H3/t10-,13-,17-/m0/s1
InChIKeyXHHIHACVRRDNNX-SVKFGRERSA-N
MW365.89 g/mol
LogP3.48
Rot. Bonds2

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

(2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 164725508) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is (2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-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'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID164725508
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name(2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCOc1nccc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)n1
InChIInChI=1S/C17H20ClN3O2S/c1-10-8-17(15-11(4-6-23-17)7-14(18)24-15)9-13(20-10)12-3-5-19-16(21-12)22-2/h3,5,7,10,13,20H,4,6,8-9H2,1-2H3/t10-,13-,17-/m0/s1
InChIKeyXHHIHACVRRDNNX-SVKFGRERSA-N
XLogP3.48
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-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'-(2-methoxypyrimidin-4-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'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 164725508) is (2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-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'-(2-methoxypyrimidin-4-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'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is COc1nccc([C@@H]2C[C@]3(C[C@H](C)N2)OCCc2cc(Cl)sc23)n1.
What is the InChIKey of (2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is XHHIHACVRRDNNX-SVKFGRERSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-10-8-17(15-11(4-6-23-17)7-14(18)24-15)9-13(20-10)12-3-5-19-16(21-12)22-2/h3,5,7,10,13,20H,4,6,8-9H2,1-2H3/t10-,13-,17-/m0/s1.
What are the key properties of (2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 365.89 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S,7S)-2-chloro-2'-(2-methoxypyrimidin-4-yl)-6'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 164725508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).