1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione

C13H16N2O3S — CID 79823482

IUPAC1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(N)ccc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C13H16N2O3S/c1-18-10-8-9(14)2-3-11(10)19-7-6-15-12(16)4-5-13(15)17/h2-3,8H,4-7,14H2,1H3
InChIKeyKCGNDGJDLLNCRK-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.52
Rot. Bonds5

About 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione

1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione (PubChem CID 79823482) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione
PubChem CID79823482
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione
SMILESCOc1cc(N)ccc1SCCN1C(=O)CCC1=O
InChIInChI=1S/C13H16N2O3S/c1-18-10-8-9(14)2-3-11(10)19-7-6-15-12(16)4-5-13(15)17/h2-3,8H,4-7,14H2,1H3
InChIKeyKCGNDGJDLLNCRK-UHFFFAOYSA-N
XLogP1.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]imidazolidin-2-one
CID 79830082
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79830626
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
CID 79823041
4-(4-amino-2-methoxyphenyl)sulfanyl-N,N-dimethylbutanamide
CID 79830452
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]imidazolidin-2-one
CID 79822950

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione (CID 79823482) is 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione is COc1cc(N)ccc1SCCN1C(=O)CCC1=O.
What is the InChIKey of 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
The InChIKey is KCGNDGJDLLNCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-10-8-9(14)2-3-11(10)19-7-6-15-12(16)4-5-13(15)17/h2-3,8H,4-7,14H2,1H3.
What are the key properties of 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione?
1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione has a molecular weight of 280.35 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-2-methoxyphenyl)sulfanylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 79823482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).