methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate

C22H18N2O4S — CID 19631517

IUPACmethyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(-n4cccc4)cc3)C2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-28-22(27)15-4-6-17(7-5-15)24-20(25)14-19(21(24)26)29-18-10-8-16(9-11-18)23-12-2-3-13-23/h2-13,19H,14H2,1H3
InChIKeyDFOROPBJRUFDNH-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.69
Rot. Bonds5

About methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate

methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate (PubChem CID 19631517) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
PubChem CID19631517
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(Sc3ccc(-n4cccc4)cc3)C2=O)cc1
InChIInChI=1S/C22H18N2O4S/c1-28-22(27)15-4-6-17(7-5-15)24-20(25)14-19(21(24)26)29-18-10-8-16(9-11-18)23-12-2-3-13-23/h2-13,19H,14H2,1H3
InChIKeyDFOROPBJRUFDNH-UHFFFAOYSA-N
XLogP3.69
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 23100475
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate
CID 23098835
2-[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylate
CID 6958772
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate (CID 19631517) is methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(Sc3ccc(-n4cccc4)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate?
The InChIKey is DFOROPBJRUFDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-28-22(27)15-4-6-17(7-5-15)24-20(25)14-19(21(24)26)29-18-10-8-16(9-11-18)23-12-2-3-13-23/h2-13,19H,14H2,1H3.
What are the key properties of methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate?
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 19631517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).