(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

C25H23NO4S — CID 91808344

IUPAC(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H23NO4S/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17/h4-15,21-22H,1-3H3/t21?,22-/m1/s1
InChIKeyJPZAUDGHXGMCOI-FOIFJWKZSA-N
MW433.53 g/mol
LogP4.92
Rot. Bonds6

About (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 91808344) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
PubChem CID91808344
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H23NO4S/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17/h4-15,21-22H,1-3H3/t21?,22-/m1/s1
InChIKeyJPZAUDGHXGMCOI-FOIFJWKZSA-N
XLogP4.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (CID 91808344) is (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is COc1ccccc1[C@@H]1C(C(=O)C(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is JPZAUDGHXGMCOI-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-15(2)23(27)21-22(19-6-4-5-7-20(19)30-3)26(25(29)24(21)28)18-10-8-16(9-11-18)17-12-13-31-14-17/h4-15,21-22H,1-3H3/t21?,22-/m1/s1.
What are the key properties of (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).