methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate

C22H23NO6S — CID 59482551

IUPACmethyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSCC(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H23NO6S/c1-22(2,21(27)28-3)13-30-12-17(24)29-11-10-23-19(25)15-8-4-6-14-7-5-9-16(18(14)15)20(23)26/h4-9H,10-13H2,1-3H3
InChIKeyBJAZKLAUSVGZES-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.91
Rot. Bonds8

About methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate

methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate (PubChem CID 59482551) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
PubChem CID59482551
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namemethyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSCC(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C22H23NO6S/c1-22(2,21(27)28-3)13-30-12-17(24)29-11-10-23-19(25)15-8-4-6-14-7-5-9-16(18(14)15)20(23)26/h4-9H,10-13H2,1-3H3
InChIKeyBJAZKLAUSVGZES-UHFFFAOYSA-N
XLogP2.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate 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

2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684307
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195
methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
CID 10639819
3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate
CID 171578910
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270
bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl] 2-methylidenebutanedioate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 169431663
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
2-(4-aminobutyl)benzo[de]isoquinoline-1,3-dione
CID 11623143
2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethanesulfonic acid
CID 178103850
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 170689434

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate (CID 59482551) is methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSCC(=O)OCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
The InChIKey is BJAZKLAUSVGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-22(2,21(27)28-3)13-30-12-17(24)29-11-10-23-19(25)15-8-4-6-14-7-5-9-16(18(14)15)20(23)26/h4-9H,10-13H2,1-3H3.
What are the key properties of methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate?
methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate has a molecular weight of 429.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate is sourced from PubChem (CID 59482551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).