2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide

C28H27Br2N3O3S — CID 126071905

About 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide

2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (PubChem CID 126071905) has the molecular formula C28H27Br2N3O3S and a molecular weight of 645.42 g/mol. Its IUPAC name is 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
• PubChem CID: 126071905
• Molecular Formula: C28H27Br2N3O3S
• Molecular Weight: 645.42 g/mol
• Exact Mass: 643.01
• IUPAC Name: 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CCCC3)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br
• InChI: InChI=1S/C28H27Br2N3O3S/c1-4-35-24-12-18(14-32-28-20(13-31)19-7-5-6-8-25(19)37-28)11-22(30)27(24)36-15-26(34)33-23-10-17(3)16(2)9-21(23)29/h9-12,14H,4-8,15H2,1-3H3,(H,33,34)
• InChIKey: SXWVDKJCJSIKIO-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 83.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.42
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide (CID 126071905) is 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is CCOc1cc(C=Nc2sc3c(c2C#N)CCCC3)cc(Br)c1OCC(=O)Nc1cc(C)c(C)cc1Br.

What is the InChIKey of 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?

The InChIKey is SXWVDKJCJSIKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2N3O3S/c1-4-35-24-12-18(14-32-28-20(13-31)19-7-5-6-8-25(19)37-28)11-22(30)27(24)36-15-26(34)33-23-10-17(3)16(2)9-21(23)29/h9-12,14H,4-8,15H2,1-3H3,(H,33,34).

What are the key properties of 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide?

2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide has a molecular weight of 645.42 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126071905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).