methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate

C26H20N2O6S — CID 23098835

IUPACmethyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC4OC(=O)c5ccccc54)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O6S/c1-33-25(31)15-6-10-17(11-7-15)28-22(29)14-21(24(28)30)35-18-12-8-16(9-13-18)27-23-19-4-2-3-5-20(19)26(32)34-23/h2-13,21,23,27H,14H2,1H3
InChIKeyHJLAXKGICXJOJM-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.18
Rot. Bonds6

About methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate

methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate (PubChem CID 23098835) has the molecular formula C26H20N2O6S and a molecular weight of 488.52 g/mol. Its IUPAC name is methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate
PubChem CID23098835
Molecular FormulaC26H20N2O6S
Molecular Weight488.52 g/mol
Exact Mass488.10
IUPAC Namemethyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC4OC(=O)c5ccccc54)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O6S/c1-33-25(31)15-6-10-17(11-7-15)28-22(29)14-21(24(28)30)35-18-12-8-16(9-13-18)27-23-19-4-2-3-5-20(19)26(32)34-23/h2-13,21,23,27H,14H2,1H3
InChIKeyHJLAXKGICXJOJM-UHFFFAOYSA-N
XLogP4.18
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate (CID 23098835) is methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC4OC(=O)c5ccccc54)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate?
The InChIKey is HJLAXKGICXJOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S/c1-33-25(31)15-6-10-17(11-7-15)28-22(29)14-21(24(28)30)35-18-12-8-16(9-13-18)27-23-19-4-2-3-5-20(19)26(32)34-23/h2-13,21,23,27H,14H2,1H3.
What are the key properties of methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate?
methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate has a molecular weight of 488.52 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23098835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).