2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

C23H18F3N3O4S — CID 5087775

About 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (PubChem CID 5087775) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• PubChem CID: 5087775
• Molecular Formula: C23H18F3N3O4S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1OC
• InChI: InChI=1S/C23H18F3N3O4S/c1-32-15-7-6-11(8-16(15)33-2)17-14(10-27)20(28)34-19-18(17)21(30)29(22(19)31)13-5-3-4-12(9-13)23(24,25)26/h3-9,17-19H,28H2,1-2H3
• InChIKey: XMUFYKVKUNEGNO-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 105.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile (CID 5087775) is 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1OC.

What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

The InChIKey is XMUFYKVKUNEGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-32-15-7-6-11(8-16(15)33-2)17-14(10-27)20(28)34-19-18(17)21(30)29(22(19)31)13-5-3-4-12(9-13)23(24,25)26/h3-9,17-19H,28H2,1-2H3.

What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile?

2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile has a molecular weight of 489.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(3,4-dimethoxyphenyl)-5,7-dioxo-6-[3-(trifluoromethyl)phenyl]-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-3-carbonitrile is sourced from PubChem (CID 5087775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).