3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C25H22O4S2 — CID 142639574

IUPAC3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCCc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc1OC
InChIInChI=1S/C25H22O4S2/c1-4-16-15-18(11-14-21(16)29-2)23-24(26)20-7-5-6-8-22(20)30-25(23)17-9-12-19(13-10-17)31(3,27)28/h5-15H,4H2,1-3H3
InChIKeyLGLLGFAEVXBXTQ-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.57
Rot. Bonds5

About 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639574) has the molecular formula C25H22O4S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639574
Molecular FormulaC25H22O4S2
Molecular Weight450.58 g/mol
Exact Mass450.10
IUPAC Name3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCCc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc1OC
InChIInChI=1S/C25H22O4S2/c1-4-16-15-18(11-14-21(16)29-2)23-24(26)20-7-5-6-8-22(20)30-25(23)17-9-12-19(13-10-17)31(3,27)28/h5-15H,4H2,1-3H3
InChIKeyLGLLGFAEVXBXTQ-UHFFFAOYSA-N
XLogP5.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639574) is 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is CCc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc1OC.
What is the InChIKey of 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is LGLLGFAEVXBXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4S2/c1-4-16-15-18(11-14-21(16)29-2)23-24(26)20-7-5-6-8-22(20)30-25(23)17-9-12-19(13-10-17)31(3,27)28/h5-15H,4H2,1-3H3.
What are the key properties of 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 450.58 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).