(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate

C25H32N2O6S — CID 158696950

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)C/N=C1\CCCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)ccc21
InChIInChI=1S/C25H32N2O6S/c1-25(2,34)15-18(28)16-26-21-7-4-3-6-17-14-19(9-10-20(17)21)32-13-5-8-24(31)33-27-22(29)11-12-23(27)30/h9-10,14,34H,3-8,11-13,15-16H2,1-2H3/b26-21+
InChIKeyJQFVCUFBXDQQNU-YYADALCUSA-N
MW488.61 g/mol
LogP3.64
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate (PubChem CID 158696950) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate
PubChem CID158696950
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate
SMILESCC(C)(S)CC(=O)C/N=C1\CCCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)ccc21
InChIInChI=1S/C25H32N2O6S/c1-25(2,34)15-18(28)16-26-21-7-4-3-6-17-14-19(9-10-20(17)21)32-13-5-8-24(31)33-27-22(29)11-12-23(27)30/h9-10,14,34H,3-8,11-13,15-16H2,1-2H3/b26-21+
InChIKeyJQFVCUFBXDQQNU-YYADALCUSA-N
XLogP3.64
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-4-fluoro-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoate
CID 138720499
(2,5-dioxopyrrolidin-1-yl) 4-[4-[C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]phenoxy]butanoate
CID 122507040
(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
CID 155398941
2-(2,5-dioxopyrrolidin-1-yl)-4-[[(5Z)-5-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
CID 138680008
(2,5-dioxopyrrolidin-1-yl) 4-[[(8Z)-8-(3,3-dimethylbutanoylhydrazinylidene)-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoate
CID 172941362
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 23069524
6-(4-oxopentoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 62033294
(2,5-dioxopyrrolidin-1-yl) 4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinolin-2-yl]oxy]butanoate
CID 172964919
(2,5-dioxopyrrolidin-1-yl) 8,8-dimethyl-5-oxononanoate
CID 147058530
tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
CID 87125734
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
(2,5-dioxopyrrolidin-1-yl) 6-(4-chloro-3,5-dimethylphenoxy)hexanoate
CID 10270350

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate (CID 158696950) is (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate is CC(C)(S)CC(=O)C/N=C1\CCCCc2cc(OCCCC(=O)ON3C(=O)CCC3=O)ccc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate?
The InChIKey is JQFVCUFBXDQQNU-YYADALCUSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-25(2,34)15-18(28)16-26-21-7-4-3-6-17-14-19(9-10-20(17)21)32-13-5-8-24(31)33-27-22(29)11-12-23(27)30/h9-10,14,34H,3-8,11-13,15-16H2,1-2H3/b26-21+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate has a molecular weight of 488.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[5-(4-methyl-2-oxo-4-sulfanylpentyl)imino-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]oxy]butanoate is sourced from PubChem (CID 158696950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).