2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide

C25H33BrN2O4S — CID 71207433

About 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide

2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide (PubChem CID 71207433) has the molecular formula C25H33BrN2O4S and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide.

Molecular Properties

• Compound Name: 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide
• PubChem CID: 71207433
• Molecular Formula: C25H33BrN2O4S
• Molecular Weight: 537.52 g/mol
• Exact Mass: 536.13
• IUPAC Name: 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide
• SMILES: CCCCC1(CCCC)CN(c2ccccc2)c2cc(Br)c(OCC(N)=O)cc2S(=O)(=O)C1
• InChI: InChI=1S/C25H33BrN2O4S/c1-3-5-12-25(13-6-4-2)17-28(19-10-8-7-9-11-19)21-14-20(26)22(32-16-24(27)29)15-23(21)33(30,31)18-25/h7-11,14-15H,3-6,12-13,16-18H2,1-2H3,(H2,27,29)
• InChIKey: NJDNVLHKMQLGKZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide?

The IUPAC name of 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide (CID 71207433) is 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide.

What is the SMILES notation for 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide?

The canonical SMILES for 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide is CCCCC1(CCCC)CN(c2ccccc2)c2cc(Br)c(OCC(N)=O)cc2S(=O)(=O)C1.

What is the InChIKey of 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide?

The InChIKey is NJDNVLHKMQLGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O4S/c1-3-5-12-25(13-6-4-2)17-28(19-10-8-7-9-11-19)21-14-20(26)22(32-16-24(27)29)15-23(21)33(30,31)18-25/h7-11,14-15H,3-6,12-13,16-18H2,1-2H3,(H2,27,29).

What are the key properties of 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide?

2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide has a molecular weight of 537.52 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide is sourced from PubChem (CID 71207433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).