tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C31H30N2O11S3 — CID 3114380

About tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3114380) has the molecular formula C31H30N2O11S3 and a molecular weight of 702.78 g/mol. Its IUPAC name is tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• PubChem CID: 3114380
• Molecular Formula: C31H30N2O11S3
• Molecular Weight: 702.78 g/mol
• Exact Mass: 702.10
• IUPAC Name: tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(=O)CN2C(=O)CCC2=O)C1(C)C
• InChI: InChI=1S/C31H30N2O11S3/c1-14-8-9-15-16(12-14)33(19(36)13-32-17(34)10-11-18(32)35)30(2,3)25-20(15)31(21(26(37)41-4)22(45-25)27(38)42-5)46-23(28(39)43-6)24(47-31)29(40)44-7/h8-9,12H,10-11,13H2,1-7H3
• InChIKey: RXONYKVOHAZBTA-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 162.89 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.78
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The IUPAC name of tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3114380) is tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

What is the SMILES notation for tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The canonical SMILES for tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(C)cc2N(C(=O)CN2C(=O)CCC2=O)C1(C)C.

What is the InChIKey of tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

The InChIKey is RXONYKVOHAZBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O11S3/c1-14-8-9-15-16(12-14)33(19(36)13-32-17(34)10-11-18(32)35)30(2,3)25-20(15)31(21(26(37)41-4)22(45-25)27(38)42-5)46-23(28(39)43-6)24(47-31)29(40)44-7/h8-9,12H,10-11,13H2,1-7H3.

What are the key properties of tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?

tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 702.78 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 6'-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-5',5',8'-trimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3114380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).