3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

C22H18O3S3 — CID 142639462

IUPAC3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCc1csc(C)c1-c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc2c1=O
InChIInChI=1S/C22H18O3S3/c1-13-12-26-14(2)19(13)20-21(23)17-6-4-5-7-18(17)27-22(20)15-8-10-16(11-9-15)28(3,24)25/h4-12H,1-3H3
InChIKeyGHNBCWNLDOUXOY-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.68
Rot. Bonds3

About 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one

3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639462) has the molecular formula C22H18O3S3 and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639462
Molecular FormulaC22H18O3S3
Molecular Weight426.58 g/mol
Exact Mass426.04
IUPAC Name3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCc1csc(C)c1-c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc2c1=O
InChIInChI=1S/C22H18O3S3/c1-13-12-26-14(2)19(13)20-21(23)17-6-4-5-7-18(17)27-22(20)15-8-10-16(11-9-15)28(3,24)25/h4-12H,1-3H3
InChIKeyGHNBCWNLDOUXOY-UHFFFAOYSA-N
XLogP5.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.68
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-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639276
3-(3,4-dimethoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639417
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639274
3-(4-butoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639311
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639321
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639441
3-(1-benzofuran-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639654
3-(3-ethyl-4-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639574
4-[3-(6-methyl-3-pyridinyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639324
4-[3-(4-ethylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639581

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639462) is 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is Cc1csc(C)c1-c1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc2c1=O.
What is the InChIKey of 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is GHNBCWNLDOUXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3S3/c1-13-12-26-14(2)19(13)20-21(23)17-6-4-5-7-18(17)27-22(20)15-8-10-16(11-9-15)28(3,24)25/h4-12H,1-3H3.
What are the key properties of 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 426.58 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).