7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one

C24H19Cl2NO2S — CID 24994665

IUPAC7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one
SMILESO=C1CC2(CCSCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C24H19Cl2NO2S/c25-16-7-5-15(6-8-16)18-13-19-21(28)14-24(9-11-30-12-10-24)29-23(19)27-22(18)17-3-1-2-4-20(17)26/h1-8,13H,9-12,14H2
InChIKeyJDBYNYRWGYDPPR-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.95
Rot. Bonds2

About 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one

7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one (PubChem CID 24994665) has the molecular formula C24H19Cl2NO2S and a molecular weight of 456.39 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one.

Molecular Properties

Compound Name7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one
PubChem CID24994665
Molecular FormulaC24H19Cl2NO2S
Molecular Weight456.39 g/mol
Exact Mass455.05
IUPAC Name7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one
SMILESO=C1CC2(CCSCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIInChI=1S/C24H19Cl2NO2S/c25-16-7-5-15(6-8-16)18-13-19-21(28)14-24(9-11-30-12-10-24)29-23(19)27-22(18)17-3-1-2-4-20(17)26/h1-8,13H,9-12,14H2
InChIKeyJDBYNYRWGYDPPR-UHFFFAOYSA-N
XLogP6.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one?
The IUPAC name of 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one (CID 24994665) is 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one.
What is the SMILES notation for 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one?
The canonical SMILES for 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one is O=C1CC2(CCSCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21.
What is the InChIKey of 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one?
The InChIKey is JDBYNYRWGYDPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2NO2S/c25-16-7-5-15(6-8-16)18-13-19-21(28)14-24(9-11-30-12-10-24)29-23(19)27-22(18)17-3-1-2-4-20(17)26/h1-8,13H,9-12,14H2.
What are the key properties of 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one?
7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one has a molecular weight of 456.39 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-6-(4-chlorophenyl)spiro[3H-pyrano[2,3-b]pyridine-2,4'-thiane]-4-one is sourced from PubChem (CID 24994665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).