2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile

C22H18BrClN2O3S — CID 145003158

About 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile

2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile (PubChem CID 145003158) has the molecular formula C22H18BrClN2O3S and a molecular weight of 505.82 g/mol. Its IUPAC name is 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile
• PubChem CID: 145003158
• Molecular Formula: C22H18BrClN2O3S
• Molecular Weight: 505.82 g/mol
• Exact Mass: 503.99
• IUPAC Name: 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile
• SMILES: COc1ccc(C2C[N+]([O-])(Cc3sc(Br)c(C#N)c3Cl)Cc3ccccc3O2)cc1
• InChI: InChI=1S/C22H18BrClN2O3S/c1-28-16-8-6-14(7-9-16)19-12-26(27,11-15-4-2-3-5-18(15)29-19)13-20-21(24)17(10-25)22(23)30-20/h2-9,19H,11-13H2,1H3
• InChIKey: YRXOBFHLJFNIMH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 65.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.82
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile?

The IUPAC name of 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile (CID 145003158) is 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile.

What is the SMILES notation for 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile?

The canonical SMILES for 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile is COc1ccc(C2C[N+]([O-])(Cc3sc(Br)c(C#N)c3Cl)Cc3ccccc3O2)cc1.

What is the InChIKey of 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile?

The InChIKey is YRXOBFHLJFNIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O3S/c1-28-16-8-6-14(7-9-16)19-12-26(27,11-15-4-2-3-5-18(15)29-19)13-20-21(24)17(10-25)22(23)30-20/h2-9,19H,11-13H2,1H3.

What are the key properties of 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile?

2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile has a molecular weight of 505.82 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-chloro-5-[[2-(4-methoxyphenyl)-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-4-yl]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 145003158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).