1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione

C19H17NO7S3 — CID 160500165

IUPAC1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione
SMILESCOc1cc(CS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)CC(=O)C2=O)c1O
InChIInChI=1S/C19H17NO7S3/c1-27-14-8-11(10-30(25,26)16-4-3-7-29-16)18(28-2)12(17(14)23)5-6-20-15(22)9-13(21)19(20)24/h3-8,23H,9-10H2,1-2H3/b6-5+
InChIKeyQRRIEWHUFUNUIP-AATRIKPKSA-N
MW467.55 g/mol
LogP2.46
Rot. Bonds7

About 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione

1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione (PubChem CID 160500165) has the molecular formula C19H17NO7S3 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione.

Molecular Properties

Compound Name1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione
PubChem CID160500165
Molecular FormulaC19H17NO7S3
Molecular Weight467.55 g/mol
Exact Mass467.02
IUPAC Name1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione
SMILESCOc1cc(CS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)CC(=O)C2=O)c1O
InChIInChI=1S/C19H17NO7S3/c1-27-14-8-11(10-30(25,26)16-4-3-7-29-16)18(28-2)12(17(14)23)5-6-20-15(22)9-13(21)19(20)24/h3-8,23H,9-10H2,1-2H3/b6-5+
InChIKeyQRRIEWHUFUNUIP-AATRIKPKSA-N
XLogP2.46
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione?
The IUPAC name of 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione (CID 160500165) is 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione.
What is the SMILES notation for 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione?
The canonical SMILES for 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione is COc1cc(CS(=O)(=O)c2cccs2)c(SC)c(/C=C/N2C(=O)CC(=O)C2=O)c1O.
What is the InChIKey of 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione?
The InChIKey is QRRIEWHUFUNUIP-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17NO7S3/c1-27-14-8-11(10-30(25,26)16-4-3-7-29-16)18(28-2)12(17(14)23)5-6-20-15(22)9-13(21)19(20)24/h3-8,23H,9-10H2,1-2H3/b6-5+.
What are the key properties of 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione?
1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione has a molecular weight of 467.55 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylmethyl)phenyl]ethenyl]pyrrolidine-2,3,5-trione is sourced from PubChem (CID 160500165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).