N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide

C23H27N3O5S — CID 23397482

About N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide

N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide (PubChem CID 23397482) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide
• PubChem CID: 23397482
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide
• SMILES: CC(C)CC(NC(=O)c1cc(-c2cccs2)c[n+]([O-])c1)C(=O)NC12CCCC1OCC2=O
• InChI: InChI=1S/C23H27N3O5S/c1-14(2)9-17(22(29)25-23-7-3-6-20(23)31-13-19(23)27)24-21(28)16-10-15(11-26(30)12-16)18-5-4-8-32-18/h4-5,8,10-12,14,17,20H,3,6-7,9,13H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: BEXOAJCQOQHKQE-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 111.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide (CID 23397482) is N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide is CC(C)CC(NC(=O)c1cc(-c2cccs2)c[n+]([O-])c1)C(=O)NC12CCCC1OCC2=O.

What is the InChIKey of N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide?

The InChIKey is BEXOAJCQOQHKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-14(2)9-17(22(29)25-23-7-3-6-20(23)31-13-19(23)27)24-21(28)16-10-15(11-26(30)12-16)18-5-4-8-32-18/h4-5,8,10-12,14,17,20H,3,6-7,9,13H2,1-2H3,(H,24,28)(H,25,29).

What are the key properties of N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide?

N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]pentan-2-yl]-1-oxido-5-thiophen-2-ylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 23397482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).