3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C24H20O5S2 — CID 142639417

IUPAC3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H20O5S2/c1-28-19-13-10-16(14-20(19)29-2)22-23(25)18-6-4-5-7-21(18)30-24(22)15-8-11-17(12-9-15)31(3,26)27/h4-14H,1-3H3
InChIKeyNGXXWEHUGOLXBK-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.02
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639417) has the molecular formula C24H20O5S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639417
Molecular FormulaC24H20O5S2
Molecular Weight452.55 g/mol
Exact Mass452.08
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCOc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1OC
InChIInChI=1S/C24H20O5S2/c1-28-19-13-10-16(14-20(19)29-2)22-23(25)18-6-4-5-7-21(18)30-24(22)15-8-11-17(12-9-15)31(3,26)27/h4-14H,1-3H3
InChIKeyNGXXWEHUGOLXBK-UHFFFAOYSA-N
XLogP5.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639417) is 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is NGXXWEHUGOLXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5S2/c1-28-19-13-10-16(14-20(19)29-2)22-23(25)18-6-4-5-7-21(18)30-24(22)15-8-11-17(12-9-15)31(3,26)27/h4-14H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 452.55 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).