N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

C24H26N3O2S+ — CID 11885362

About N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide

N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (PubChem CID 11885362) has the molecular formula C24H26N3O2S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• PubChem CID: 11885362
• Molecular Formula: C24H26N3O2S+
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.17
• IUPAC Name: N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[NH+](Cc3cccs3)C2)cc1
• InChI: InChI=1S/C24H25N3O2S/c1-16(28)25-20-6-4-18(5-7-20)22-8-9-23-19-11-17(13-27(23)24(22)29)12-26(14-19)15-21-3-2-10-30-21/h2-10,17,19H,11-15H2,1H3,(H,25,28)/p+1/t17-,19+/m0/s1
• InChIKey: YZWJAUSJZYSYTH-PKOBYXMFSA-O
• XLogP: 2.74
• TPSA: 55.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide (CID 11885362) is N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[NH+](Cc3cccs3)C2)cc1.

What is the InChIKey of N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

The InChIKey is YZWJAUSJZYSYTH-PKOBYXMFSA-O. The full InChI is InChI=1S/C24H25N3O2S/c1-16(28)25-20-6-4-18(5-7-20)22-8-9-23-19-11-17(13-27(23)24(22)29)12-26(14-19)15-21-3-2-10-30-21/h2-10,17,19H,11-15H2,1H3,(H,25,28)/p+1/t17-,19+/m0/s1.

What are the key properties of N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide?

N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide has a molecular weight of 420.56 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide is sourced from PubChem (CID 11885362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).