N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C25H23BrN2O4S — CID 20878210

About N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 20878210) has the molecular formula C25H23BrN2O4S and a molecular weight of 527.44 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• PubChem CID: 20878210
• Molecular Formula: C25H23BrN2O4S
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.06
• IUPAC Name: N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• SMILES: COc1ccc(C2CC(=O)N(CC(=O)Nc3ccc(Br)cc3)c3ccccc3S2)cc1OC
• InChI: InChI=1S/C25H23BrN2O4S/c1-31-20-12-7-16(13-21(20)32-2)23-14-25(30)28(19-5-3-4-6-22(19)33-23)15-24(29)27-18-10-8-17(26)9-11-18/h3-13,23H,14-15H2,1-2H3,(H,27,29)
• InChIKey: ILYMGZKZAWSYCH-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 20878210) is N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccc(C2CC(=O)N(CC(=O)Nc3ccc(Br)cc3)c3ccccc3S2)cc1OC.

What is the InChIKey of N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The InChIKey is ILYMGZKZAWSYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O4S/c1-31-20-12-7-16(13-21(20)32-2)23-14-25(30)28(19-5-3-4-6-22(19)33-23)15-24(29)27-18-10-8-17(26)9-11-18/h3-13,23H,14-15H2,1-2H3,(H,27,29).

What are the key properties of N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 527.44 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 20878210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).