ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate

C24H29NO4S3 — CID 997413

About ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate

ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate (PubChem CID 997413) has the molecular formula C24H29NO4S3 and a molecular weight of 491.70 g/mol. Its IUPAC name is ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
• PubChem CID: 997413
• Molecular Formula: C24H29NO4S3
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.13
• IUPAC Name: ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate
• SMILES: CCOC(=O)C1=CS/C(=C2/C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccc(OCC)cc32)S1
• InChI: InChI=1S/C24H29NO4S3/c1-7-28-15-9-10-17-16(12-15)20(23-31-13-18(32-23)22(27)29-8-2)21(30)24(5,6)25(17)19(26)11-14(3)4/h9-10,12-14H,7-8,11H2,1-6H3/b23-20-
• InChIKey: SETJZVGYOVVJDH-ATJXCDBQSA-N
• XLogP: 6.18
• TPSA: 55.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?

The IUPAC name of ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate (CID 997413) is ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate is CCOC(=O)C1=CS/C(=C2/C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccc(OCC)cc32)S1.

What is the InChIKey of ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?

The InChIKey is SETJZVGYOVVJDH-ATJXCDBQSA-N. The full InChI is InChI=1S/C24H29NO4S3/c1-7-28-15-9-10-17-16(12-15)20(23-31-13-18(32-23)22(27)29-8-2)21(30)24(5,6)25(17)19(26)11-14(3)4/h9-10,12-14H,7-8,11H2,1-6H3/b23-20-.

What are the key properties of ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate?

ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate has a molecular weight of 491.70 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 997413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).