(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C28H29NO6S — CID 108692151

About (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108692151) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108692151
• Molecular Formula: C28H29NO6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.17
• IUPAC Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2cccs2)cc1OC
• InChI: InChI=1S/C28H29NO6S/c1-16(2)19-14-18(9-11-20(19)33-3)26(30)24-25(23-7-6-12-36-23)29(28(32)27(24)31)15-17-8-10-21(34-4)22(13-17)35-5/h6-14,16,25,30H,15H2,1-5H3/b26-24-
• InChIKey: NFHLBDCKIAKTAX-LCUIJRPUSA-N
• XLogP: 5.52
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108692151) is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(C(C)C)c3)C2c2cccs2)cc1OC.

What is the InChIKey of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is NFHLBDCKIAKTAX-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29NO6S/c1-16(2)19-14-18(9-11-20(19)33-3)26(30)24-25(23-7-6-12-36-23)29(28(32)27(24)31)15-17-8-10-21(34-4)22(13-17)35-5/h6-14,16,25,30H,15H2,1-5H3/b26-24-.

What are the key properties of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 507.61 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108692151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).