(1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H21N3O7S — CID 100880594

About (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 100880594) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 100880594
• Molecular Formula: C25H21N3O7S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.11
• IUPAC Name: (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@](Cc2ccccc2)(C(=O)O)N[C@H]3c2cccs2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21N3O7S/c1-35-15-9-10-16(17(12-15)28(33)34)27-22(29)19-20(23(27)30)25(24(31)32,13-14-6-3-2-4-7-14)26-21(19)18-8-5-11-36-18/h2-12,19-21,26H,13H2,1H3,(H,31,32)/t19-,20-,21-,25-/m0/s1
• InChIKey: SFMPFJBFGZEVHC-UKDJSQQHSA-N
• XLogP: 3.18
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 100880594) is (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@](Cc2ccccc2)(C(=O)O)N[C@H]3c2cccs2)c([N+](=O)[O-])c1.

What is the InChIKey of (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is SFMPFJBFGZEVHC-UKDJSQQHSA-N. The full InChI is InChI=1S/C25H21N3O7S/c1-35-15-9-10-16(17(12-15)28(33)34)27-22(29)19-20(23(27)30)25(24(31)32,13-14-6-3-2-4-7-14)26-21(19)18-8-5-11-36-18/h2-12,19-21,26H,13H2,1H3,(H,31,32)/t19-,20-,21-,25-/m0/s1.

What are the key properties of (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

(1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 507.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-3-benzyl-5-(4-methoxy-2-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 100880594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).