5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one

C13H18N2O2S — CID 107530273

IUPAC5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
SMILESCCOc1ccc(N)c(SCC2CCC(=O)N2)c1
InChIInChI=1S/C13H18N2O2S/c1-2-17-10-4-5-11(14)12(7-10)18-8-9-3-6-13(16)15-9/h4-5,7,9H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyWIURVFSFZLMMIN-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.04
Rot. Bonds5

About 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one

5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one (PubChem CID 107530273) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
PubChem CID107530273
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one
SMILESCCOc1ccc(N)c(SCC2CCC(=O)N2)c1
InChIInChI=1S/C13H18N2O2S/c1-2-17-10-4-5-11(14)12(7-10)18-8-9-3-6-13(16)15-9/h4-5,7,9H,2-3,6,8,14H2,1H3,(H,15,16)
InChIKeyWIURVFSFZLMMIN-UHFFFAOYSA-N
XLogP2.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminophenyl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 972877
CID 2872840
CID 2872840
4-(2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 16018968
3-(2-Aminoethylsulfanyl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione hydrochloride
CID 2756426
N-(4-ethoxyphenyl)-2-(3-oxothiomorpholin-2-yl)acetamide
CID 3554369
N-cyclohexyl-N-methyl-4-[(3-oxo-4H-1,4-benzothiazin-7-yl)oxy]butanamide
CID 13756670
3-(2-Amino-ethylsulfanyl)-1-(4-hexyloxy-phenyl)-pyrrolidine-2,5-dione
CID 17385754
N-cyclohexyl-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)oxy]butanamide
CID 44333023
N-[1-(4-Ethoxyphenyl)-5-oxopyrrolidin-3-YL]-2-(thiophen-2-YL)acetamide
CID 16032402
3-[(2-Aminoethyl)sulfanyl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 653374
3-[(2-Aminoethyl)sulfanyl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 653630
3-[(2-Aminoethyl)sulfanyl]-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione
CID 3126474

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one?
The IUPAC name of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one (CID 107530273) is 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one is CCOc1ccc(N)c(SCC2CCC(=O)N2)c1.
What is the InChIKey of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one?
The InChIKey is WIURVFSFZLMMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-2-17-10-4-5-11(14)12(7-10)18-8-9-3-6-13(16)15-9/h4-5,7,9H,2-3,6,8,14H2,1H3,(H,15,16).
What are the key properties of 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one?
5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one has a molecular weight of 266.37 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-5-ethoxyphenyl)sulfanylmethyl]pyrrolidin-2-one is sourced from PubChem (CID 107530273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).