ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

C36H31NO4S3 — CID 3114360

About ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate

ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (PubChem CID 3114360) has the molecular formula C36H31NO4S3 and a molecular weight of 637.85 g/mol. Its IUPAC name is ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
• PubChem CID: 3114360
• Molecular Formula: C36H31NO4S3
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.14
• IUPAC Name: ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3cccc4ccccc34)c3ccc(OCC)cc32)S1
• InChI: InChI=1S/C36H31NO4S3/c1-5-40-24-19-20-28-27(21-24)29(35-43-30(23-14-8-7-9-15-23)31(44-35)34(39)41-6-2)32(42)36(3,4)37(28)33(38)26-18-12-16-22-13-10-11-17-25(22)26/h7-21H,5-6H2,1-4H3/b35-29-
• InChIKey: BICDURLXYXKAKI-MJPNWULPSA-N
• XLogP: 9.13
• TPSA: 55.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	9.13
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-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

The IUPAC name of ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate (CID 3114360) is ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3cccc4ccccc34)c3ccc(OCC)cc32)S1.

What is the InChIKey of ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

The InChIKey is BICDURLXYXKAKI-MJPNWULPSA-N. The full InChI is InChI=1S/C36H31NO4S3/c1-5-40-24-19-20-28-27(21-24)29(35-43-30(23-14-8-7-9-15-23)31(44-35)34(39)41-6-2)32(42)36(3,4)37(28)33(38)26-18-12-16-22-13-10-11-17-25(22)26/h7-21H,5-6H2,1-4H3/b35-29-.

What are the key properties of ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate?

ethyl (2Z)-2-[6-ethoxy-2,2-dimethyl-1-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate has a molecular weight of 637.85 g/mol, XLogP of 9.13, 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-(naphthalene-1-carbonyl)-3-sulfanylidenequinolin-4-ylidene]-5-phenyl-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 3114360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).