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

C18H19Cl2NO3S — CID 169140740

IUPAC2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESOc1c(Cl)cccc1CN1CCC2(CC1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C18H19Cl2NO3S/c19-13-3-1-2-11(16(13)23)9-21-6-4-18(5-7-21)17-12(8-15(20)25-17)14(22)10-24-18/h1-3,8,14,22-23H,4-7,9-10H2
InChIKeyLZSVGMCNGUYQBU-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.32
Rot. Bonds2

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

2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (PubChem CID 169140740) has the molecular formula C18H19Cl2NO3S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.

Molecular Properties

Compound Name2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
PubChem CID169140740
Molecular FormulaC18H19Cl2NO3S
Molecular Weight400.33 g/mol
Exact Mass399.05
IUPAC Name2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol
SMILESOc1c(Cl)cccc1CN1CCC2(CC1)OCC(O)c1cc(Cl)sc12
InChIInChI=1S/C18H19Cl2NO3S/c19-13-3-1-2-11(16(13)23)9-21-6-4-18(5-7-21)17-12(8-15(20)25-17)14(22)10-24-18/h1-3,8,14,22-23H,4-7,9-10H2
InChIKeyLZSVGMCNGUYQBU-UHFFFAOYSA-N
XLogP4.32
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The IUPAC name of 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol (CID 169140740) is 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol.
What is the SMILES notation for 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The canonical SMILES for 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is Oc1c(Cl)cccc1CN1CCC2(CC1)OCC(O)c1cc(Cl)sc12.
What is the InChIKey of 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
The InChIKey is LZSVGMCNGUYQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3S/c19-13-3-1-2-11(16(13)23)9-21-6-4-18(5-7-21)17-12(8-15(20)25-17)14(22)10-24-18/h1-3,8,14,22-23H,4-7,9-10H2.
What are the key properties of 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol?
2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol has a molecular weight of 400.33 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1'-[(3-chloro-2-hydroxyphenyl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-4-ol is sourced from PubChem (CID 169140740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).