5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C32H25F3N2O7S — CID 3863395

About 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3863395) has the molecular formula C32H25F3N2O7S and a molecular weight of 638.62 g/mol. Its IUPAC name is 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3863395
• Molecular Formula: C32H25F3N2O7S
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.13
• IUPAC Name: 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CSCCC1(C(=O)O)NC(c2cccc(OC(F)(F)F)c2)C2C(=O)N(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)C(=O)C21
• InChI: InChI=1S/C32H25F3N2O7S/c1-45-12-11-31(30(42)43)24-23(25(36-31)17-5-4-6-18(14-17)44-32(33,34)35)28(40)37(29(24)41)15-16-9-10-21-22(13-16)27(39)20-8-3-2-7-19(20)26(21)38/h2-10,13-14,23-25,36H,11-12,15H2,1H3,(H,42,43)
• InChIKey: VUWIJPFWNXXWQO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3863395) is 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CSCCC1(C(=O)O)NC(c2cccc(OC(F)(F)F)c2)C2C(=O)N(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)C(=O)C21.

What is the InChIKey of 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is VUWIJPFWNXXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O7S/c1-45-12-11-31(30(42)43)24-23(25(36-31)17-5-4-6-18(14-17)44-32(33,34)35)28(40)37(29(24)41)15-16-9-10-21-22(13-16)27(39)20-8-3-2-7-19(20)26(21)38/h2-10,13-14,23-25,36H,11-12,15H2,1H3,(H,42,43).

What are the key properties of 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 638.62 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(9,10-dioxoanthracen-2-yl)methyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3863395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).