diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

C26H31NO6S3 — CID 5234750

About diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate

diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (PubChem CID 5234750) has the molecular formula C26H31NO6S3 and a molecular weight of 549.74 g/mol. Its IUPAC name is diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 5234750
• Molecular Formula: C26H31NO6S3
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.13
• IUPAC Name: diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
• SMILES: CCCCC(=O)N1c2cc(OC)ccc2C(=C2SC(C(=O)OCC)=C(C(=O)OCC)S2)C(=S)C1(C)C
• InChI: InChI=1S/C26H31NO6S3/c1-7-10-11-18(28)27-17-14-15(31-6)12-13-16(17)19(22(34)26(27,4)5)25-35-20(23(29)32-8-2)21(36-25)24(30)33-9-3/h12-14H,7-11H2,1-6H3
• InChIKey: FMSUTILRFXFXDS-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 82.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate (CID 5234750) is diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is CCCCC(=O)N1c2cc(OC)ccc2C(=C2SC(C(=O)OCC)=C(C(=O)OCC)S2)C(=S)C1(C)C.

What is the InChIKey of diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is FMSUTILRFXFXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S3/c1-7-10-11-18(28)27-17-14-15(31-6)12-13-16(17)19(22(34)26(27,4)5)25-35-20(23(29)32-8-2)21(36-25)24(30)33-9-3/h12-14H,7-11H2,1-6H3.

What are the key properties of diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate?

diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 549.74 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-(7-methoxy-2,2-dimethyl-1-pentanoyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 5234750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).