(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide

C40H36N4O10S2 — CID 158385401

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide
SMILESCNC(=O)c1cccc(CSc2cccc(C(=O)NC)c2)c1.O=C(ON1C(=O)CCC1=O)c1cccc(CSc2cccc(C(=O)ON3C(=O)CCC3=O)c2)c1
InChIInChI=1S/C23H18N2O8S.C17H18N2O2S/c26-18-7-8-19(27)24(18)32-22(30)15-4-1-3-14(11-15)13-34-17-6-2-5-16(12-17)23(31)33-25-20(28)9-10-21(25)29;1-18-16(20)13-6-3-5-12(9-13)11-22-15-8-4-7-14(10-15)17(21)19-2/h1-6,11-12H,7-10,13H2;3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyGWHPEQBECDACMM-UHFFFAOYSA-N
MW796.88 g/mol
LogP5.12
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide

(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide (PubChem CID 158385401) has the molecular formula C40H36N4O10S2 and a molecular weight of 796.88 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide
PubChem CID158385401
Molecular FormulaC40H36N4O10S2
Molecular Weight796.88 g/mol
Exact Mass796.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide
SMILESCNC(=O)c1cccc(CSc2cccc(C(=O)NC)c2)c1.O=C(ON1C(=O)CCC1=O)c1cccc(CSc2cccc(C(=O)ON3C(=O)CCC3=O)c2)c1
InChIInChI=1S/C23H18N2O8S.C17H18N2O2S/c26-18-7-8-19(27)24(18)32-22(30)15-4-1-3-14(11-15)13-34-17-6-2-5-16(12-17)23(31)33-25-20(28)9-10-21(25)29;1-18-16(20)13-6-3-5-12(9-13)11-22-15-8-4-7-14(10-15)17(21)19-2/h1-6,11-12H,7-10,13H2;3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyGWHPEQBECDACMM-UHFFFAOYSA-N
XLogP5.12
TPSA185.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.88
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide 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

(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
3-ethyl-N-methylbenzamide
CID 59115297
3-[(3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 63581632
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 3-[(1-ethyl-3H-indol-2-ylidene)carbamoyl]benzoate;3-N-(1-ethyl-3H-indol-2-ylidene)-1-N-methylbenzene-1,3-dicarboxamide
CID 159157464
methyl 3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]benzoate
CID 2780639
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
methyl 3-[(4-methylsulfanylphenyl)methylsulfanyl]benzoate
CID 121005395
S-[3-(methylcarbamoyl)phenyl] propanethioate
CID 20741719
3-[[4-(hydroxymethyl)phenyl]methylsulfanylmethyl]-N-methylbenzamide
CID 110006839
ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
CID 169401310
3-[(4-amino-3-methylphenyl)sulfanylmethyl]benzohydrazide
CID 79148671

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide (CID 158385401) is (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide is CNC(=O)c1cccc(CSc2cccc(C(=O)NC)c2)c1.O=C(ON1C(=O)CCC1=O)c1cccc(CSc2cccc(C(=O)ON3C(=O)CCC3=O)c2)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide?
The InChIKey is GWHPEQBECDACMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O8S.C17H18N2O2S/c26-18-7-8-19(27)24(18)32-22(30)15-4-1-3-14(11-15)13-34-17-6-2-5-16(12-17)23(31)33-25-20(28)9-10-21(25)29;1-18-16(20)13-6-3-5-12(9-13)11-22-15-8-4-7-14(10-15)17(21)19-2/h1-6,11-12H,7-10,13H2;3-10H,11H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide?
(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide has a molecular weight of 796.88 g/mol, XLogP of 5.12, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide is sourced from PubChem (CID 158385401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).