(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C20H22N2O3S — CID 51659053

IUPAC(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@H](Nc3ccc(SC)cc3)C2=O)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-12-25-16-8-6-15(7-9-16)22-19(23)13-18(20(22)24)21-14-4-10-17(26-2)11-5-14/h4-11,18,21H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyKAACUKXNDHMWNM-SFHVURJKSA-N
MW370.47 g/mol
LogP3.94
Rot. Bonds7

About (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 51659053) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID51659053
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)C[C@H](Nc3ccc(SC)cc3)C2=O)cc1
InChIInChI=1S/C20H22N2O3S/c1-3-12-25-16-8-6-15(7-9-16)22-19(23)13-18(20(22)24)21-14-4-10-17(26-2)11-5-14/h4-11,18,21H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyKAACUKXNDHMWNM-SFHVURJKSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(4-methylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7025063
(3R)-3-(4-ethylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7928162
(3R)-3-(3-chloroanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7410238
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 3367041
(3S)-1-[4-(difluoromethylsulfanyl)phenyl]-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 2242272
(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylanilino)pyrrolidine-2,5-dione
CID 42891162
1-(3,4-dichlorophenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 2877269
(3R)-3-(4-butylanilino)-1-(4-butylphenyl)pyrrolidine-2,5-dione
CID 98395221
3-[3-(4-ethylpiperazin-1-yl)propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2936264

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 51659053) is (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)C[C@H](Nc3ccc(SC)cc3)C2=O)cc1.
What is the InChIKey of (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is KAACUKXNDHMWNM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-3-12-25-16-8-6-15(7-9-16)22-19(23)13-18(20(22)24)21-14-4-10-17(26-2)11-5-14/h4-11,18,21H,3,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 370.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51659053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).