(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

C27H27NO4S — CID 91808481

IUPAC(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCc1ccccc1[C@@H]1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H27NO4S/c1-17(2)14-23(29)24-25(22-7-5-4-6-19(22)15-32-3)28(27(31)26(24)30)21-10-8-18(9-11-21)20-12-13-33-16-20/h4-13,16-17,24-25H,14-15H2,1-3H3/t24?,25-/m1/s1
InChIKeyACJAHHCOANCIQB-WUBHUQEYSA-N
MW461.58 g/mol
LogP5.45
Rot. Bonds8

About (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione

(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 91808481) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
PubChem CID91808481
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
SMILESCOCc1ccccc1[C@@H]1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H27NO4S/c1-17(2)14-23(29)24-25(22-7-5-4-6-19(22)15-32-3)28(27(31)26(24)30)21-10-8-18(9-11-21)20-12-13-33-16-20/h4-13,16-17,24-25H,14-15H2,1-3H3/t24?,25-/m1/s1
InChIKeyACJAHHCOANCIQB-WUBHUQEYSA-N
XLogP5.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.45
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-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione (CID 91808481) is (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is COCc1ccccc1[C@@H]1C(C(=O)CC(C)C)C(=O)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is ACJAHHCOANCIQB-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-17(2)14-23(29)24-25(22-7-5-4-6-19(22)15-32-3)28(27(31)26(24)30)21-10-8-18(9-11-21)20-12-13-33-16-20/h4-13,16-17,24-25H,14-15H2,1-3H3/t24?,25-/m1/s1.
What are the key properties of (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione?
(5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 461.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(methoxymethyl)phenyl]-4-(3-methylbutanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).