(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

C24H21NO7S — CID 51486286

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21NO7S/c1-13-19(26)8-7-15-14(11-20(27)32-21(13)15)12-31-24(30)18(9-10-33-2)25-22(28)16-5-3-4-6-17(16)23(25)29/h3-8,11,18,26H,9-10,12H2,1-2H3/t18-/m0/s1
InChIKeyLLHITCJPZKXCFF-SFHVURJKSA-N
MW467.50 g/mol
LogP3.27
Rot. Bonds7

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (PubChem CID 51486286) has the molecular formula C24H21NO7S and a molecular weight of 467.50 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
PubChem CID51486286
Molecular FormulaC24H21NO7S
Molecular Weight467.50 g/mol
Exact Mass467.10
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21NO7S/c1-13-19(26)8-7-15-14(11-20(27)32-21(13)15)12-31-24(30)18(9-10-33-2)25-22(28)16-5-3-4-6-17(16)23(25)29/h3-8,11,18,26H,9-10,12H2,1-2H3/t18-/m0/s1
InChIKeyLLHITCJPZKXCFF-SFHVURJKSA-N
XLogP3.27
TPSA114.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926182
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2R)-3-phenyl-2-(tetrazol-1-yl)propanoate
CID 8509830
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 41250486
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846124
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575225
(7-hydroxy-2-oxochromen-4-yl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926473
(3,3-dimethyl-2-oxobutyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2441587
[3-(trifluoromethyl)phenyl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2398481
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate (CID 51486286) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is CSCC[C@@H](C(=O)OCc1cc(=O)oc2c(C)c(O)ccc12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
The InChIKey is LLHITCJPZKXCFF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21NO7S/c1-13-19(26)8-7-15-14(11-20(27)32-21(13)15)12-31-24(30)18(9-10-33-2)25-22(28)16-5-3-4-6-17(16)23(25)29/h3-8,11,18,26H,9-10,12H2,1-2H3/t18-/m0/s1.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate has a molecular weight of 467.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 51486286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).