3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C20H13ClO4S2 — CID 142639274

IUPAC3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc(Cl)o2)cc1
InChIInChI=1S/C20H13ClO4S2/c1-27(23,24)13-8-6-12(7-9-13)20-18(15-10-11-17(21)25-15)19(22)14-4-2-3-5-16(14)26-20/h2-11H,1H3
InChIKeyPGPJIRPKAJACJK-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.25
Rot. Bonds3

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

3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639274) has the molecular formula C20H13ClO4S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639274
Molecular FormulaC20H13ClO4S2
Molecular Weight416.91 g/mol
Exact Mass415.99
IUPAC Name3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc(Cl)o2)cc1
InChIInChI=1S/C20H13ClO4S2/c1-27(23,24)13-8-6-12(7-9-13)20-18(15-10-11-17(21)25-15)19(22)14-4-2-3-5-16(14)26-20/h2-11H,1H3
InChIKeyPGPJIRPKAJACJK-UHFFFAOYSA-N
XLogP5.25
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639463
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-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639462
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417
3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639654
3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639311
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639441
3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639574
4-[3-(1-benzofuran-2-yl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639198
4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639322

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639274) is 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is CS(=O)(=O)c1ccc(-c2sc3ccccc3c(=O)c2-c2ccc(Cl)o2)cc1.
What is the InChIKey of 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is PGPJIRPKAJACJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClO4S2/c1-27(23,24)13-8-6-12(7-9-13)20-18(15-10-11-17(21)25-15)19(22)14-4-2-3-5-16(14)26-20/h2-11H,1H3.
What are the key properties of 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 416.91 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).