6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one

C26H21FO3S — CID 11316419

IUPAC6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C26H21FO3S/c1-3-29-21-12-6-18(7-13-21)24-16-23(17-8-14-22(31-2)15-9-17)25(26(28)30-24)19-4-10-20(27)11-5-19/h4-16H,3H2,1-2H3
InChIKeyLXVDLWPALGVCCB-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.90
Rot. Bonds6

About 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one

6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one (PubChem CID 11316419) has the molecular formula C26H21FO3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
PubChem CID11316419
Molecular FormulaC26H21FO3S
Molecular Weight432.52 g/mol
Exact Mass432.12
IUPAC Name6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one
SMILESCCOc1ccc(-c2cc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
InChIInChI=1S/C26H21FO3S/c1-3-29-21-12-6-18(7-13-21)24-16-23(17-8-14-22(31-2)15-9-17)25(26(28)30-24)19-4-10-20(27)11-5-19/h4-16H,3H2,1-2H3
InChIKeyLXVDLWPALGVCCB-UHFFFAOYSA-N
XLogP6.90
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
BAY-x-7195
CID 6442328
3-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-4-phenyl-pyran-2-one
CID 10071460
Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
6-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11213001
4-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-3-phenyl-pyran-2-one
CID 11441846
3-[4-[[2-(4-Methylsulfanylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521915
2-(2-oxochromen-7-yl)oxyethyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 155526998
4-(4-(4-(Methylsulfonyl)phenyl)-2,5-dioxo-2,5-dihydrofuran-3-yl)phenyl acetate
CID 25116315
6-(4-Ethoxy-phenyl)-4-(4-fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-pyran-2-one
CID 11155507
3-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-pyran-2-one
CID 11178448
6-(4-Ethoxy-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11259380

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one?
The IUPAC name of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one (CID 11316419) is 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one is CCOc1ccc(-c2cc(-c3ccc(SC)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one?
The InChIKey is LXVDLWPALGVCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO3S/c1-3-29-21-12-6-18(7-13-21)24-16-23(17-8-14-22(31-2)15-9-17)25(26(28)30-24)19-4-10-20(27)11-5-19/h4-16H,3H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one?
6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one has a molecular weight of 432.52 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)pyran-2-one is sourced from PubChem (CID 11316419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).