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

C18H18N2O4S — CID 53269707

IUPAC3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)c1
InChIInChI=1S/C18H18N2O4S/c1-23-13-7-12(8-14(9-13)24-2)20-17(21)10-16(18(20)22)25-15-5-3-11(19)4-6-15/h3-9,16H,10,19H2,1-2H3
InChIKeyUIENYMFBHJJLQD-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.71
Rot. Bonds5

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

3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 53269707) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID53269707
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)c1
InChIInChI=1S/C18H18N2O4S/c1-23-13-7-12(8-14(9-13)24-2)20-17(21)10-16(18(20)22)25-15-5-3-11(19)4-6-15/h3-9,16H,10,19H2,1-2H3
InChIKeyUIENYMFBHJJLQD-UHFFFAOYSA-N
XLogP2.71
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.71
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

(3R)-3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 1344999
3-(4-aminophenyl)sulfanyl-1-(3,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 53269691
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 2008447
methyl 4-[(3S)-3-(4-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98087330
3-(4-aminophenyl)sulfanyl-1-(2-methoxyphenyl)pyrrolidine-2,5-dione
CID 19059586
3-(4-aminophenyl)sulfanyl-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 19631153
(3S)-1-(3,5-dichlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1278127
3-(4-aminophenyl)sulfanyl-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 53269701
(3S)-3-(4-bromophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1206931
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione (CID 53269707) is 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is COc1cc(OC)cc(N2C(=O)CC(Sc3ccc(N)cc3)C2=O)c1.
What is the InChIKey of 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is UIENYMFBHJJLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-23-13-7-12(8-14(9-13)24-2)20-17(21)10-16(18(20)22)25-15-5-3-11(19)4-6-15/h3-9,16H,10,19H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione?
3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 358.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)sulfanyl-1-(3,5-dimethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 53269707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).