2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

C29H23N3O2S — CID 23744221

About 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (PubChem CID 23744221) has the molecular formula C29H23N3O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• PubChem CID: 23744221
• Molecular Formula: C29H23N3O2S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.15
• IUPAC Name: 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• SMILES: COc1ccc(-c2ccc(C#N)c(SCC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1
• InChI: InChI=1S/C29H23N3O2S/c1-34-24-15-12-20(13-16-24)25-17-14-23(18-30)29(31-25)35-19-28(33)32-26-8-4-2-6-21(26)10-11-22-7-3-5-9-27(22)32/h2-9,12-17H,10-11,19H2,1H3
• InChIKey: PKCHKQZZSSPNEL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 66.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile (CID 23744221) is 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(SCC(=O)N3c4ccccc4CCc4ccccc43)n2)cc1.

What is the InChIKey of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

The InChIKey is PKCHKQZZSSPNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2S/c1-34-24-15-12-20(13-16-24)25-17-14-23(18-30)29(31-25)35-19-28(33)32-26-8-4-2-6-21(26)10-11-22-7-3-5-9-27(22)32/h2-9,12-17H,10-11,19H2,1H3.

What are the key properties of 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile?

2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 477.59 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 23744221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).