methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C26H22N2O6S — CID 23099079

IUPACmethyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(OC)cc4)cc3)C2=O)cc1
InChIInChI=1S/C26H22N2O6S/c1-33-20-11-5-16(6-12-20)24(30)27-18-7-13-21(14-8-18)35-22-15-23(29)28(25(22)31)19-9-3-17(4-10-19)26(32)34-2/h3-14,22H,15H2,1-2H3,(H,27,30)
InChIKeyWNTZRXRXORONHZ-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.16
Rot. Bonds7

About methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23099079) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23099079
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Namemethyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(OC)cc4)cc3)C2=O)cc1
InChIInChI=1S/C26H22N2O6S/c1-33-20-11-5-16(6-12-20)24(30)27-18-7-13-21(14-8-18)35-22-15-23(29)28(25(22)31)19-9-3-17(4-10-19)26(32)34-2/h3-14,22H,15H2,1-2H3,(H,27,30)
InChIKeyWNTZRXRXORONHZ-UHFFFAOYSA-N
XLogP4.16
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23099079) is methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccc(OC)cc4)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WNTZRXRXORONHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-33-20-11-5-16(6-12-20)24(30)27-18-7-13-21(14-8-18)35-22-15-23(29)28(25(22)31)19-9-3-17(4-10-19)26(32)34-2/h3-14,22H,15H2,1-2H3,(H,27,30).
What are the key properties of methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 490.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23099079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).