3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione

C12H14N2O3S — CID 79518822

IUPAC3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(N)c(SC2CC(=O)N(C)C2=O)c1
InChIInChI=1S/C12H14N2O3S/c1-14-11(15)6-10(12(14)16)18-9-5-7(17-2)3-4-8(9)13/h3-5,10H,6,13H2,1-2H3
InChIKeyPBJMAXMUDRJTKR-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.13
Rot. Bonds3

About 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione

3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione (PubChem CID 79518822) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
PubChem CID79518822
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCOc1ccc(N)c(SC2CC(=O)N(C)C2=O)c1
InChIInChI=1S/C12H14N2O3S/c1-14-11(15)6-10(12(14)16)18-9-5-7(17-2)3-4-8(9)13/h3-5,10H,6,13H2,1-2H3
InChIKeyPBJMAXMUDRJTKR-UHFFFAOYSA-N
XLogP1.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione (CID 79518822) is 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione is COc1ccc(N)c(SC2CC(=O)N(C)C2=O)c1.
What is the InChIKey of 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The InChIKey is PBJMAXMUDRJTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-14-11(15)6-10(12(14)16)18-9-5-7(17-2)3-4-8(9)13/h3-5,10H,6,13H2,1-2H3.
What are the key properties of 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione has a molecular weight of 266.32 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 79518822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).