(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H28N2O4S — CID 108662531

About (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108662531) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108662531
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)ccc1OCC(C)C
• InChI: InChI=1S/C27H28N2O4S/c1-16(2)15-33-21-8-7-20(12-18(21)4)24(30)22-23(26-17(3)9-11-34-26)29(27(32)25(22)31)14-19-6-5-10-28-13-19/h5-13,16,23,30H,14-15H2,1-4H3/b24-22-
• InChIKey: XRLOFVUSAFFKKH-GYHWCHFESA-N
• XLogP: 5.42
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 108662531) is (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(Cc3cccnc3)C2c2sccc2C)ccc1OCC(C)C.

What is the InChIKey of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is XRLOFVUSAFFKKH-GYHWCHFESA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-16(2)15-33-21-8-7-20(12-18(21)4)24(30)22-23(26-17(3)9-11-34-26)29(27(32)25(22)31)14-19-6-5-10-28-13-19/h5-13,16,23,30H,14-15H2,1-4H3/b24-22-.

What are the key properties of (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 476.60 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylthiophen-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108662531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).