3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C21H21N5O7S — CID 3708993

About 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3708993) has the molecular formula C21H21N5O7S and a molecular weight of 487.49 g/mol. Its IUPAC name is 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3708993
• Molecular Formula: C21H21N5O7S
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.12
• IUPAC Name: 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: NC(=O)NCCCC1(C(=O)O)NC(c2cccs2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21
• InChI: InChI=1S/C21H21N5O7S/c22-20(31)23-8-3-7-21(19(29)30)15-14(16(24-21)13-6-2-9-34-13)17(27)25(18(15)28)11-4-1-5-12(10-11)26(32)33/h1-2,4-6,9-10,14-16,24H,3,7-8H2,(H,29,30)(H3,22,23,31)
• InChIKey: JKIGNIAOHQJAIH-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3708993) is 3-[3-(carbamoylamino)propyl]-5-(3-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 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is NC(=O)NCCCC1(C(=O)O)NC(c2cccs2)C2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)C21.

What is the InChIKey of 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is JKIGNIAOHQJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7S/c22-20(31)23-8-3-7-21(19(29)30)15-14(16(24-21)13-6-2-9-34-13)17(27)25(18(15)28)11-4-1-5-12(10-11)26(32)33/h1-2,4-6,9-10,14-16,24H,3,7-8H2,(H,29,30)(H3,22,23,31).

What are the key properties of 3-[3-(carbamoylamino)propyl]-5-(3-nitrophenyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-[3-(carbamoylamino)propyl]-5-(3-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 487.49 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(carbamoylamino)propyl]-5-(3-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 3708993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).