(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

C24H32ClN3O4S — CID 25365284

IUPAC(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CCC(N3CCSCC3)CC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C24H32ClN3O4S/c1-32-13-10-28-22(30)17-24(23(28)31,19-4-2-3-5-20(19)25)16-21(29)27-8-6-18(7-9-27)26-11-14-33-15-12-26/h2-5,18H,6-17H2,1H3/t24-/m0/s1
InChIKeyRVUPNKWSQDXFRE-DEOSSOPVSA-N
MW494.06 g/mol
LogP2.41
Rot. Bonds7

About (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione (PubChem CID 25365284) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
PubChem CID25365284
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC Name(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
SMILESCOCCN1C(=O)C[C@@](CC(=O)N2CCC(N3CCSCC3)CC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C24H32ClN3O4S/c1-32-13-10-28-22(30)17-24(23(28)31,19-4-2-3-5-20(19)25)16-21(29)27-8-6-18(7-9-27)26-11-14-33-15-12-26/h2-5,18H,6-17H2,1H3/t24-/m0/s1
InChIKeyRVUPNKWSQDXFRE-DEOSSOPVSA-N
XLogP2.41
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(2-chlorophenyl)-3-[2-[4-[(1S)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 42380968
3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-(2-oxo-2-thiomorpholin-4-ylethyl)pyrrolidine-2,5-dione
CID 126462173
3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 45196529
(3S)-3-[2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 98260751
3-[2-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 45223495
(3R)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279133
(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279132
(3R)-3-(2-chlorophenyl)-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42169219
(3S)-3-[2-(azepan-1-yl)-2-oxoethyl]-3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]pyrrolidine-2,5-dione
CID 42163290
3-(2-chlorophenyl)-1-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 45183466
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 42380137
(3R)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 125161168

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione (CID 25365284) is (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione is COCCN1C(=O)C[C@@](CC(=O)N2CCC(N3CCSCC3)CC2)(c2ccccc2Cl)C1=O.
What is the InChIKey of (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is RVUPNKWSQDXFRE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-32-13-10-28-22(30)17-24(23(28)31,19-4-2-3-5-20(19)25)16-21(29)27-8-6-18(7-9-27)26-11-14-33-15-12-26/h2-5,18H,6-17H2,1H3/t24-/m0/s1.
What are the key properties of (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione?
(3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 494.06 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-chlorophenyl)-1-(2-methoxyethyl)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 25365284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).