3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

C23H22N3OS+ — CID 7682252

About 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (PubChem CID 7682252) has the molecular formula C23H22N3OS+ and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• PubChem CID: 7682252
• Molecular Formula: C23H22N3OS+
• Molecular Weight: 388.52 g/mol
• Exact Mass: 388.15
• IUPAC Name: 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(C[NH+]2C[C@@H]3C[C@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)c1
• InChI: InChI=1S/C23H21N3OS/c24-11-16-3-1-4-17(9-16)12-25-13-18-10-19(15-25)23-20(21-5-2-8-28-21)6-7-22(27)26(23)14-18/h1-9,18-19H,10,12-15H2/p+1/t18-,19+/m0/s1
• InChIKey: YRTDNGFTLISVCC-RBUKOAKNSA-O
• XLogP: 2.65
• TPSA: 50.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (CID 7682252) is 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is N#Cc1cccc(C[NH+]2C[C@@H]3C[C@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)c1.

What is the InChIKey of 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The InChIKey is YRTDNGFTLISVCC-RBUKOAKNSA-O. The full InChI is InChI=1S/C23H21N3OS/c24-11-16-3-1-4-17(9-16)12-25-13-18-10-19(15-25)23-20(21-5-2-8-28-21)6-7-22(27)26(23)14-18/h1-9,18-19H,10,12-15H2/p+1/t18-,19+/m0/s1.

What are the key properties of 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile has a molecular weight of 388.52 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 7682252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).