[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C25H19ClN2O5S — CID 23099544

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1ccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)cc1
InChIInChI=1S/C25H19ClN2O5S/c26-17-5-1-15(2-6-17)21(29)14-33-25(32)16-3-9-19(10-4-16)28-23(30)13-22(24(28)31)34-20-11-7-18(27)8-12-20/h1-12,22H,13-14,27H2
InChIKeyAURLXOIXXCTVAY-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.39
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23099544) has the molecular formula C25H19ClN2O5S and a molecular weight of 494.96 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23099544
Molecular FormulaC25H19ClN2O5S
Molecular Weight494.96 g/mol
Exact Mass494.07
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESNc1ccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)cc1
InChIInChI=1S/C25H19ClN2O5S/c26-17-5-1-15(2-6-17)21(29)14-33-25(32)16-3-9-19(10-4-16)28-23(30)13-22(24(28)31)34-20-11-7-18(27)8-12-20/h1-12,22H,13-14,27H2
InChIKeyAURLXOIXXCTVAY-UHFFFAOYSA-N
XLogP4.39
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100487
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172600
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169356
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169487
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880444
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098318
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170123

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23099544) is [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is Nc1ccc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is AURLXOIXXCTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5S/c26-17-5-1-15(2-6-17)21(29)14-33-25(32)16-3-9-19(10-4-16)28-23(30)13-22(24(28)31)34-20-11-7-18(27)8-12-20/h1-12,22H,13-14,27H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 494.96 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23099544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).