thiophen-3-yl N-[4,4-dimethyl-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]carbamate

C23H28N4O7S2 — CID 68891060

About thiophen-3-yl N-[4,4-dimethyl-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]carbamate

thiophen-3-yl N-[4,4-dimethyl-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]carbamate (PubChem CID 68891060) has the molecular formula C23H28N4O7S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is thiophen-3-yl N-[4,4-dimethyl-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]carbamate.

Molecular Properties

• Compound Name: thiophen-3-yl N-[4,4-dimethyl-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]carbamate
• PubChem CID: 68891060
• Molecular Formula: C23H28N4O7S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.14
• IUPAC Name: thiophen-3-yl N-[4,4-dimethyl-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]carbamate
• SMILES: CC(C)(C)CC(NC(=O)Oc1ccsc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1
• InChI: InChI=1S/C23H28N4O7S2/c1-23(2,3)11-17(24-22(30)34-15-7-10-35-14-15)21(29)26-9-6-18-20(26)19(28)13-27(18)36(32,33)16-5-4-8-25(31)12-16/h4-5,7-8,10,12,14,17-18,20H,6,9,11,13H2,1-3H3,(H,24,30)
• InChIKey: XLHJXIRDVJFIHH-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 140.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 thiophen-3-yl N-[4,4-dimethyl-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]carbamate?

The IUPAC name of thiophen-3-yl N-[4,4-dimethyl-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]carbamate (CID 68891060) is thiophen-3-yl N-[4,4-dimethyl-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]carbamate.

What is the SMILES notation for thiophen-3-yl N-[4,4-dimethyl-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]carbamate?

The canonical SMILES for thiophen-3-yl N-[4,4-dimethyl-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]carbamate is CC(C)(C)CC(NC(=O)Oc1ccsc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1.

What is the InChIKey of thiophen-3-yl N-[4,4-dimethyl-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]carbamate?

The InChIKey is XLHJXIRDVJFIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S2/c1-23(2,3)11-17(24-22(30)34-15-7-10-35-14-15)21(29)26-9-6-18-20(26)19(28)13-27(18)36(32,33)16-5-4-8-25(31)12-16/h4-5,7-8,10,12,14,17-18,20H,6,9,11,13H2,1-3H3,(H,24,30).

What are the key properties of thiophen-3-yl N-[4,4-dimethyl-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]carbamate?

thiophen-3-yl N-[4,4-dimethyl-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]carbamate has a molecular weight of 536.63 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for thiophen-3-yl N-[4,4-dimethyl-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]carbamate is sourced from PubChem (CID 68891060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).