2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

C15H18ClN3O2S — CID 169139225

IUPAC2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESOC1COC2(CCN(Cc3cn[nH]c3)CC2)c2sc(Cl)cc21
InChIInChI=1S/C15H18ClN3O2S/c16-13-5-11-12(20)9-21-15(14(11)22-13)1-3-19(4-2-15)8-10-6-17-18-7-10/h5-7,12,20H,1-4,8-9H2,(H,17,18)
InChIKeyCONPOLOCVAJZHV-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.68
Rot. Bonds2

About 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol

2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169139225) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169139225
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESOC1COC2(CCN(Cc3cn[nH]c3)CC2)c2sc(Cl)cc21
InChIInChI=1S/C15H18ClN3O2S/c16-13-5-11-12(20)9-21-15(14(11)22-13)1-3-19(4-2-15)8-10-6-17-18-7-10/h5-7,12,20H,1-4,8-9H2,(H,17,18)
InChIKeyCONPOLOCVAJZHV-UHFFFAOYSA-N
XLogP2.68
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169139225) is 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is OC1COC2(CCN(Cc3cn[nH]c3)CC2)c2sc(Cl)cc21.
What is the InChIKey of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is CONPOLOCVAJZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-13-5-11-12(20)9-21-15(14(11)22-13)1-3-19(4-2-15)8-10-6-17-18-7-10/h5-7,12,20H,1-4,8-9H2,(H,17,18).
What are the key properties of 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 339.85 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1'-(1H-pyrazol-4-ylmethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169139225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).