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

C23H17ClO4S2 — CID 142639321

IUPAC3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCOc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C23H17ClO4S2/c1-28-19-13-15(9-12-18(19)24)21-22(25)17-5-3-4-6-20(17)29-23(21)14-7-10-16(11-8-14)30(2,26)27/h3-13H,1-2H3
InChIKeyNUDHUMADWNVPJX-UHFFFAOYSA-N
MW456.97 g/mol
LogP5.66
Rot. Bonds4

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

3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (PubChem CID 142639321) has the molecular formula C23H17ClO4S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
PubChem CID142639321
Molecular FormulaC23H17ClO4S2
Molecular Weight456.97 g/mol
Exact Mass456.03
IUPAC Name3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
SMILESCOc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc1Cl
InChIInChI=1S/C23H17ClO4S2/c1-28-19-13-15(9-12-18(19)24)21-22(25)17-5-3-4-6-20(17)29-23(21)14-7-10-16(11-8-14)30(2,26)27/h3-13H,1-2H3
InChIKeyNUDHUMADWNVPJX-UHFFFAOYSA-N
XLogP5.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 55.66
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-(2-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639457
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-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
CID 142639582
3-(4-ethylphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639276
3-(5-chlorofuran-2-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639274
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-(2,4-dimethylthiophen-3-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639462
4-[3-(2-chloro-4-methylphenyl)-4-oxothiochromen-2-yl]benzenesulfonamide
CID 142639322
3-(4-methyl-1,3-benzodioxol-5-yl)-2-(4-methylsulfonylphenyl)thiochromen-4-one
CID 142639441

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one (CID 142639321) is 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is COc1cc(-c2c(-c3ccc(S(C)(=O)=O)cc3)sc3ccccc3c2=O)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
The InChIKey is NUDHUMADWNVPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO4S2/c1-28-19-13-15(9-12-18(19)24)21-22(25)17-5-3-4-6-20(17)29-23(21)14-7-10-16(11-8-14)30(2,26)27/h3-13H,1-2H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one?
3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one has a molecular weight of 456.97 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-2-(4-methylsulfonylphenyl)thiochromen-4-one is sourced from PubChem (CID 142639321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).