2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

C26H20N2O7S — CID 23100475

IUPAC2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O7S/c1-35-26(34)15-6-10-17(11-7-15)28-22(29)14-21(24(28)31)36-18-12-8-16(9-13-18)27-23(30)19-4-2-3-5-20(19)25(32)33/h2-13,21H,14H2,1H3,(H,27,30)(H,32,33)
InChIKeyOLIVIACPQAYYMB-UHFFFAOYSA-N
MW504.52 g/mol
LogP3.85
Rot. Bonds7

About 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 23100475) has the molecular formula C26H20N2O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID23100475
Molecular FormulaC26H20N2O7S
Molecular Weight504.52 g/mol
Exact Mass504.10
IUPAC Name2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C26H20N2O7S/c1-35-26(34)15-6-10-17(11-7-15)28-22(29)14-21(24(28)31)36-18-12-8-16(9-13-18)27-23(30)19-4-2-3-5-20(19)25(32)33/h2-13,21H,14H2,1H3,(H,27,30)(H,32,33)
InChIKeyOLIVIACPQAYYMB-UHFFFAOYSA-N
XLogP3.85
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99122418
2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99128945
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
2-[[4-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]terephthalic acid
CID 23101843
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
N-[4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-methylbenzamide
CID 22781964
4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21168536
4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21170501
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099963
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 23100475) is 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is COC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is OLIVIACPQAYYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O7S/c1-35-26(34)15-6-10-17(11-7-15)28-22(29)14-21(24(28)31)36-18-12-8-16(9-13-18)27-23(30)19-4-2-3-5-20(19)25(32)33/h2-13,21H,14H2,1H3,(H,27,30)(H,32,33).
What are the key properties of 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 504.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 23100475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).