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

C19H18N2O4S — CID 98525366

IUPACethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-2-25-19(24)12-7-9-13(10-8-12)21-17(22)11-16(18(21)23)26-15-6-4-3-5-14(15)20/h3-10,16H,2,11,20H2,1H3/t16-/m1/s1
InChIKeyUWZVGRGLQHSMIF-MRXNPFEDSA-N
MW370.43 g/mol
LogP2.87
Rot. Bonds5

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

ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 98525366) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID98525366
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nameethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-2-25-19(24)12-7-9-13(10-8-12)21-17(22)11-16(18(21)23)26-15-6-4-3-5-14(15)20/h3-10,16H,2,11,20H2,1H3/t16-/m1/s1
InChIKeyUWZVGRGLQHSMIF-MRXNPFEDSA-N
XLogP2.87
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5152610
ethyl 4-[(3S)-3-[(2S)-2-amino-3-ethoxy-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1300086
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99130136
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
ethyl 4-[3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23861060
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
propyl 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoate
CID 163964411
dimethyl 2-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzene-1,4-dicarboxylate
CID 6977586
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
(3S)-3-(2-aminophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6977488
ethyl 4-[(3S)-3-[(6-amino-3,5-dicyano-4-cyclopropyl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92542079

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 98525366) is ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is UWZVGRGLQHSMIF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-2-25-19(24)12-7-9-13(10-8-12)21-17(22)11-16(18(21)23)26-15-6-4-3-5-14(15)20/h3-10,16H,2,11,20H2,1H3/t16-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 370.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98525366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).