3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride

C15H21ClN2O3S — CID 653629

IUPAC3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
SMILESCCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.[Cl-].[H+]
InChIInChI=1S/C15H20N2O3S.ClH/c1-2-8-20-12-5-3-11(4-6-12)17-14(18)10-13(15(17)19)21-9-7-16;/h3-6,13H,2,7-10,16H2,1H3;1H
InChIKeyVPWCKEDQOHIJSU-UHFFFAOYSA-N
MW344.86 g/mol
LogP-1.08
Rot. Bonds7

About 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride

3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride (PubChem CID 653629) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
PubChem CID653629
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride
SMILESCCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.[Cl-].[H+]
InChIInChI=1S/C15H20N2O3S.ClH/c1-2-8-20-12-5-3-11(4-6-12)17-14(18)10-13(15(17)19)21-9-7-16;/h3-6,13H,2,7-10,16H2,1H3;1H
InChIKeyVPWCKEDQOHIJSU-UHFFFAOYSA-N
XLogP-1.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanylacetic acid
CID 2053267
3-(2-aminoethylsulfanyl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 43827047
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
2-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7034600
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030
(3S)-3-(cyclopropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 92693012
N-(4-chlorophenyl)-2-[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 40617754
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592
(3S)-3-(4-methylsulfanylanilino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 51659053
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99129583
(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
CID 51389715
[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2850684

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride (CID 653629) is 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride is CCCOc1ccc(N2C(=O)CC(SCCN)C2=O)cc1.[Cl-].[H+].
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride?
The InChIKey is VPWCKEDQOHIJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S.ClH/c1-2-8-20-12-5-3-11(4-6-12)17-14(18)10-13(15(17)19)21-9-7-16;/h3-6,13H,2,7-10,16H2,1H3;1H.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride?
3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride has a molecular weight of 344.86 g/mol, XLogP of -1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione;hydron;chloride is sourced from PubChem (CID 653629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).