3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

C23H22N3OS+ — CID 11912164

IUPAC3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[NH+](Cc3cccs3)C2)c1
InChIInChI=1S/C23H21N3OS/c24-11-16-3-1-4-18(9-16)21-6-7-22-19-10-17(13-26(22)23(21)27)12-25(14-19)15-20-5-2-8-28-20/h1-9,17,19H,10,12-15H2/p+1/t17-,19+/m0/s1
InChIKeyYHLJESUVEQDUFA-PKOBYXMFSA-O
MW388.52 g/mol
LogP2.65
Rot. Bonds3

About 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (PubChem CID 11912164) has the molecular formula C23H22N3OS+ and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
PubChem CID11912164
Molecular FormulaC23H22N3OS+
Molecular Weight388.52 g/mol
Exact Mass388.15
IUPAC Name3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[NH+](Cc3cccs3)C2)c1
InChIInChI=1S/C23H21N3OS/c24-11-16-3-1-4-18(9-16)21-6-7-22-19-10-17(13-26(22)23(21)27)12-25(14-19)15-20-5-2-8-28-20/h1-9,17,19H,10,12-15H2/p+1/t17-,19+/m0/s1
InChIKeyYHLJESUVEQDUFA-PKOBYXMFSA-O
XLogP2.65
TPSA50.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
The IUPAC name of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (CID 11912164) is 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.
What is the SMILES notation for 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
The canonical SMILES for 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[NH+](Cc3cccs3)C2)c1.
What is the InChIKey of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
The InChIKey is YHLJESUVEQDUFA-PKOBYXMFSA-O. The full InChI is InChI=1S/C23H21N3OS/c24-11-16-3-1-4-18(9-16)21-6-7-22-19-10-17(13-26(22)23(21)27)12-25(14-19)15-20-5-2-8-28-20/h1-9,17,19H,10,12-15H2/p+1/t17-,19+/m0/s1.
What are the key properties of 3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?
3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]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-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is sourced from PubChem (CID 11912164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).