5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one

C25H20O3S — CID 67617880

IUPAC5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one
SMILESCOc1ccccc1Sc1c(-c2ccccc2)oc(=O)c(C)c1-c1ccccc1
InChIInChI=1S/C25H20O3S/c1-17-22(18-11-5-3-6-12-18)24(29-21-16-10-9-15-20(21)27-2)23(28-25(17)26)19-13-7-4-8-14-19/h3-16H,1-2H3
InChIKeyKTTOWAHNFIZHIQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.44
Rot. Bonds5

About 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one

5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one (PubChem CID 67617880) has the molecular formula C25H20O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one.

Molecular Properties

Compound Name5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one
PubChem CID67617880
Molecular FormulaC25H20O3S
Molecular Weight400.50 g/mol
Exact Mass400.11
IUPAC Name5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one
SMILESCOc1ccccc1Sc1c(-c2ccccc2)oc(=O)c(C)c1-c1ccccc1
InChIInChI=1S/C25H20O3S/c1-17-22(18-11-5-3-6-12-18)24(29-21-16-10-9-15-20(21)27-2)23(28-25(17)26)19-13-7-4-8-14-19/h3-16H,1-2H3
InChIKeyKTTOWAHNFIZHIQ-UHFFFAOYSA-N
XLogP6.44
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6,7-trimethoxy-4-methyl-3-phenylisochromen-1-one
CID 102581922
2-(2-methoxyphenyl)sulfanylbenzaldehyde
CID 12946428
6-methoxy-7-(6-methoxy-3-methyl-2-phenyl-1-benzofuran-7-yl)-3-methyl-2-phenyl-1-benzofuran
CID 163463358
1,3-dimethoxy-2-phenylbenzene;hydrochloride
CID 175871248
1,2,4,5-tetramethoxy-3-methyl-6-phenylbenzene
CID 90709146
4-hydroxy-5-(2-methoxyphenyl)sulfanyl-1H-pyrimidin-6-one
CID 11096993
5-(2-methoxyphenyl)sulfanylthiophene-2-carboxylic acid
CID 21162447
3-fluoro-2-(2-methoxyphenyl)sulfanylphenol
CID 91388635
1-methoxy-4-(2-methoxyphenyl)sulfanyl-2,5-dimethylbenzene
CID 18738928
1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one
CID 162138090
9-methoxy-7,8-diphenylnaphtho[2,1-c]chromen-6-one
CID 166440625
3-iodo-6,7-dimethoxy-2-phenylchromen-4-one
CID 11718442

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one?
The IUPAC name of 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one (CID 67617880) is 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one.
What is the SMILES notation for 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one?
The canonical SMILES for 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one is COc1ccccc1Sc1c(-c2ccccc2)oc(=O)c(C)c1-c1ccccc1.
What is the InChIKey of 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one?
The InChIKey is KTTOWAHNFIZHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O3S/c1-17-22(18-11-5-3-6-12-18)24(29-21-16-10-9-15-20(21)27-2)23(28-25(17)26)19-13-7-4-8-14-19/h3-16H,1-2H3.
What are the key properties of 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one?
5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one has a molecular weight of 400.50 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)sulfanyl-3-methyl-4,6-diphenylpyran-2-one is sourced from PubChem (CID 67617880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).