N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

C27H28N4O6S2 — CID 68888371

About N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 68888371) has the molecular formula C27H28N4O6S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68888371
• Molecular Formula: C27H28N4O6S2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.15
• IUPAC Name: N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• SMILES: CCCC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1
• InChI: InChI=1S/C27H28N4O6S2/c1-2-5-21(28-26(33)19-10-8-18(9-11-19)24-7-4-15-38-24)27(34)30-14-12-22-25(30)23(32)17-31(22)39(36,37)20-6-3-13-29(35)16-20/h3-4,6-11,13,15-16,21-22,25H,2,5,12,14,17H2,1H3,(H,28,33)
• InChIKey: HIWXITGDBUHOND-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 130.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The IUPAC name of N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (CID 68888371) is N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

What is the SMILES notation for N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The canonical SMILES for N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is CCCC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1.

What is the InChIKey of N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The InChIKey is HIWXITGDBUHOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6S2/c1-2-5-21(28-26(33)19-10-8-18(9-11-19)24-7-4-15-38-24)27(34)30-14-12-22-25(30)23(32)17-31(22)39(36,37)20-6-3-13-29(35)16-20/h3-4,6-11,13,15-16,21-22,25H,2,5,12,14,17H2,1H3,(H,28,33).

What are the key properties of N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 568.68 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68888371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).