3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C24H16O4S2 — CID 142639654

IUPAC3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc3occc3c2)cc1
InChIInChI=1S/C24H16O4S2/c1-30(26,27)18-9-6-15(7-10-18)24-22(17-8-11-20-16(14-17)12-13-28-20)23(25)19-4-2-3-5-21(19)29-24/h2-14H,1H3
InChIKeyPDFFRCRYVIAARA-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.75
Rot. Bonds3

About 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639654) has the molecular formula C24H16O4S2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639654
Molecular FormulaC24H16O4S2
Molecular Weight432.52 g/mol
Exact Mass432.05
IUPAC Name3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc3occc3c2)cc1
InChIInChI=1S/C24H16O4S2/c1-30(26,27)18-9-6-15(7-10-18)24-22(17-8-11-20-16(14-17)12-13-28-20)23(25)19-4-2-3-5-21(19)29-24/h2-14H,1H3
InChIKeyPDFFRCRYVIAARA-UHFFFAOYSA-N
XLogP5.75
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639276
3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639574
3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639463
3-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639274
3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639462
3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639311
4-[3-(1-benzofuran-2-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639198
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639441
4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639581

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639654) is 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is CS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc3occc3c2)cc1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is PDFFRCRYVIAARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O4S2/c1-30(26,27)18-9-6-15(7-10-18)24-22(17-8-11-20-16(14-17)12-13-28-20)23(25)19-4-2-3-5-21(19)29-24/h2-14H,1H3.
What are the key properties of 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 432.52 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).