6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one

C24H21NO2S — CID 2768640

IUPAC6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one
SMILESCOc1ccc(C2CC(=O)C(c3ccccc3)=C(Nc3ccccc3)S2)cc1
InChIInChI=1S/C24H21NO2S/c1-27-20-14-12-17(13-15-20)22-16-21(26)23(18-8-4-2-5-9-18)24(28-22)25-19-10-6-3-7-11-19/h2-15,22,25H,16H2,1H3
InChIKeyVTOSBOIXMCTQIN-UHFFFAOYSA-N
MW387.50 g/mol
LogP5.92
Rot. Bonds5

About 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one

6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one (PubChem CID 2768640) has the molecular formula C24H21NO2S and a molecular weight of 387.50 g/mol. Its IUPAC name is 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one.

Molecular Properties

Compound Name6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one
PubChem CID2768640
Molecular FormulaC24H21NO2S
Molecular Weight387.50 g/mol
Exact Mass387.13
IUPAC Name6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one
SMILESCOc1ccc(C2CC(=O)C(c3ccccc3)=C(Nc3ccccc3)S2)cc1
InChIInChI=1S/C24H21NO2S/c1-27-20-14-12-17(13-15-20)22-16-21(26)23(18-8-4-2-5-9-18)24(28-22)25-19-10-6-3-7-11-19/h2-15,22,25H,16H2,1H3
InChIKeyVTOSBOIXMCTQIN-UHFFFAOYSA-N
XLogP5.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one?
The IUPAC name of 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one (CID 2768640) is 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one.
What is the SMILES notation for 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one?
The canonical SMILES for 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one is COc1ccc(C2CC(=O)C(c3ccccc3)=C(Nc3ccccc3)S2)cc1.
What is the InChIKey of 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one?
The InChIKey is VTOSBOIXMCTQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2S/c1-27-20-14-12-17(13-15-20)22-16-21(26)23(18-8-4-2-5-9-18)24(28-22)25-19-10-6-3-7-11-19/h2-15,22,25H,16H2,1H3.
What are the key properties of 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one?
6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one has a molecular weight of 387.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-2-(4-methoxyphenyl)-5-phenyl-2,3-dihydrothiopyran-4-one is sourced from PubChem (CID 2768640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).