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

C18H16N2O4S — CID 98087330

IUPACmethyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)11-2-6-13(7-3-11)20-16(21)10-15(17(20)22)25-14-8-4-12(19)5-9-14/h2-9,15H,10,19H2,1H3/t15-/m0/s1
InChIKeyCFYTVTZSEYCYHP-HNNXBMFYSA-N
MW356.40 g/mol
LogP2.48
Rot. Bonds4

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

methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 98087330) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID98087330
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-24-18(23)11-2-6-13(7-3-11)20-16(21)10-15(17(20)22)25-14-8-4-12(19)5-9-14/h2-9,15H,10,19H2,1H3/t15-/m0/s1
InChIKeyCFYTVTZSEYCYHP-HNNXBMFYSA-N
XLogP2.48
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.48
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

methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099544
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100487
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 23100475
3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 53269707
methyl 4-[2,5-dioxo-3-[4-[(3-oxo-1H-2-benzofuran-1-yl)amino]phenyl]sulfanylpyrrolidin-1-yl]benzoate
CID 23098835
3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 53269691
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
methyl 2-[3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 53269739

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 98087330) is methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(N)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CFYTVTZSEYCYHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-24-18(23)11-2-6-13(7-3-11)20-16(21)10-15(17(20)22)25-14-8-4-12(19)5-9-14/h2-9,15H,10,19H2,1H3/t15-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 356.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98087330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).