dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C37H32N2O7S3 — CID 4207597

About dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 4207597) has the molecular formula C37H32N2O7S3 and a molecular weight of 712.87 g/mol. Its IUPAC name is dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 4207597
• Molecular Formula: C37H32N2O7S3
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.14
• IUPAC Name: dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c3c(C)cc(C)cc32)S1
• InChI: InChI=1S/C37H32N2O7S3/c1-19-16-20(2)27-24(17-19)26(36-48-28(34(43)45-5)29(49-36)35(44)46-6)30(47)37(3,4)39(27)33(42)25(18-21-12-8-7-9-13-21)38-31(40)22-14-10-11-15-23(22)32(38)41/h7-17,25H,18H2,1-6H3
• InChIKey: QWYXZYXANQSBSA-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 110.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 4207597) is dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c3c(C)cc(C)cc32)S1.

What is the InChIKey of dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is QWYXZYXANQSBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O7S3/c1-19-16-20(2)27-24(17-19)26(36-48-28(34(43)45-5)29(49-36)35(44)46-6)30(47)37(3,4)39(27)33(42)25(18-21-12-8-7-9-13-21)38-31(40)22-14-10-11-15-23(22)32(38)41/h7-17,25H,18H2,1-6H3.

What are the key properties of dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 712.87 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,2,6,8-tetramethyl-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 4207597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).