[2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium

C23H26N3O2S+ — CID 7144153

About [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium

[2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium (PubChem CID 7144153) has the molecular formula C23H26N3O2S+ and a molecular weight of 408.55 g/mol. Its IUPAC name is [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium
• PubChem CID: 7144153
• Molecular Formula: C23H26N3O2S+
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.17
• IUPAC Name: [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium
• SMILES: C[NH+](C)CC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2
• InChI: InChI=1S/C23H25N3O2S/c1-24(2)14-22(28)25-11-15-9-17(13-25)23-18(7-8-21(27)26(23)12-15)20-10-16-5-3-4-6-19(16)29-20/h3-8,10,15,17H,9,11-14H2,1-2H3/p+1/t15-,17+/m0/s1
• InChIKey: HIJOHUOPIJNJFF-DOTOQJQBSA-O
• XLogP: 1.82
• TPSA: 46.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium?

The IUPAC name of [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium (CID 7144153) is [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium?

The canonical SMILES for [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium is C[NH+](C)CC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2.

What is the InChIKey of [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium?

The InChIKey is HIJOHUOPIJNJFF-DOTOQJQBSA-O. The full InChI is InChI=1S/C23H25N3O2S/c1-24(2)14-22(28)25-11-15-9-17(13-25)23-18(7-8-21(27)26(23)12-15)20-10-16-5-3-4-6-19(16)29-20/h3-8,10,15,17H,9,11-14H2,1-2H3/p+1/t15-,17+/m0/s1.

What are the key properties of [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium?

[2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium has a molecular weight of 408.55 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R,9S)-3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 7144153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).