(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

C17H16N2O3S — CID 98470653

IUPAC(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-22-13-7-5-12(6-8-13)19-16(20)10-15(17(19)21)23-14-4-2-3-11(18)9-14/h2-9,15H,10,18H2,1H3/t15-/m0/s1
InChIKeyGPDTZRRKKHRKJG-HNNXBMFYSA-N
MW328.39 g/mol
LogP2.70
Rot. Bonds4

About (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 98470653) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID98470653
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3cccc(N)c3)C2=O)cc1
InChIInChI=1S/C17H16N2O3S/c1-22-13-7-5-12(6-8-13)19-16(20)10-15(17(19)21)23-14-4-2-3-11(18)9-14/h2-9,15H,10,18H2,1H3/t15-/m0/s1
InChIKeyGPDTZRRKKHRKJG-HNNXBMFYSA-N
XLogP2.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-aminophenyl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 98470656
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99129583
4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzonitrile
CID 19057450
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 53269707
3-(3-aminophenyl)sulfanyl-1-(2,6-dimethylphenyl)pyrrolidine-2,5-dione
CID 18894148
3-(3-aminophenyl)sulfanyl-1-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]phenyl]pyrrolidine-2,5-dione
CID 18894096
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3S)-3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99129376
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18893985
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-[3-(3-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 18894003
(3S)-1-(4-bromophenyl)-3-(3-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1224030

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 98470653) is (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](Sc3cccc(N)c3)C2=O)cc1.
What is the InChIKey of (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is GPDTZRRKKHRKJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-22-13-7-5-12(6-8-13)19-16(20)10-15(17(19)21)23-14-4-2-3-11(18)9-14/h2-9,15H,10,18H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 328.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98470653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).