2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane

C26H31NO3S — CID 144862282

IUPAC2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane
SMILESCCC.Cc1ccccc1Sc1c(C)cccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIInChI=1S/C23H23NO3S.C3H8/c1-16-6-3-4-9-21(16)28-23-17(2)7-5-8-19(23)20-14-18(25)15-22(27-20)24-10-12-26-13-11-24;1-3-2/h3-9,14-15H,10-13H2,1-2H3;3H2,1-2H3
InChIKeyCGZUJTDWTVAGLH-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.33
Rot. Bonds4

About 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane

2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane (PubChem CID 144862282) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane.

Molecular Properties

Compound Name2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane
PubChem CID144862282
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane
SMILESCCC.Cc1ccccc1Sc1c(C)cccc1-c1cc(=O)cc(N2CCOCC2)o1
InChIInChI=1S/C23H23NO3S.C3H8/c1-16-6-3-4-9-21(16)28-23-17(2)7-5-8-19(23)20-14-18(25)15-22(27-20)24-10-12-26-13-11-24;1-3-2/h3-9,14-15H,10-13H2,1-2H3;3H2,1-2H3
InChIKeyCGZUJTDWTVAGLH-UHFFFAOYSA-N
XLogP6.33
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-morpholin-4-yl-6-phenylpyran-4-one
CID 10923175
2-morpholin-4-yl-6-phenoxathiin-4-ylpyran-4-one
CID 22139452
2-[4-(6-morpholin-4-yl-4-oxopyran-2-yl)phenyl]benzaldehyde
CID 21106421
8-(2-methylphenyl)-2-morpholin-4-ylchromen-4-one
CID 23586698
8-methyl-2-morpholin-4-ylchromen-4-one
CID 10083230
2-chloro-6-morpholin-4-ylpyran-4-one;ethane
CID 142221667
2-[(9S)-7-methoxy-9-(methoxymethyl)-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
CID 162664482
sodium 6-(6-morpholin-4-yl-4-oxopyran-2-yl)thianthrene-2-carboxylate
CID 23662742
2-[7-[(3-methyloxetan-3-yl)methylamino]-9H-thioxanthen-4-yl]-6-morpholin-4-ylpyran-4-one
CID 162662085
8-[3-(4-methylthiophen-3-yl)phenyl]-2-morpholin-4-ylchromen-4-one
CID 11956324
sodium;methyl 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate;3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoate
CID 159903419
2-(ethylamino)-3-morpholin-4-ylnaphthalene-1,4-dione
CID 14692055

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane?
The IUPAC name of 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane (CID 144862282) is 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane.
What is the SMILES notation for 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane?
The canonical SMILES for 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane is CCC.Cc1ccccc1Sc1c(C)cccc1-c1cc(=O)cc(N2CCOCC2)o1.
What is the InChIKey of 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane?
The InChIKey is CGZUJTDWTVAGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S.C3H8/c1-16-6-3-4-9-21(16)28-23-17(2)7-5-8-19(23)20-14-18(25)15-22(27-20)24-10-12-26-13-11-24;1-3-2/h3-9,14-15H,10-13H2,1-2H3;3H2,1-2H3.
What are the key properties of 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane?
2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane has a molecular weight of 437.61 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(2-methylphenyl)sulfanylphenyl]-6-morpholin-4-ylpyran-4-one;propane is sourced from PubChem (CID 144862282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).