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

C27H28N2O4S — CID 27444534

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

2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 27444534) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 27444534
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: 2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide
• SMILES: COc1ccc([C@H]2CC(=O)N(CC(=O)NCCc3ccccc3)c3ccccc3S2)cc1OC
• InChI: InChI=1S/C27H28N2O4S/c1-32-22-13-12-20(16-23(22)33-2)25-17-27(31)29(21-10-6-7-11-24(21)34-25)18-26(30)28-15-14-19-8-4-3-5-9-19/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,28,30)/t25-/m1/s1
• InChIKey: YMUHDBLIMARZGD-RUZDIDTESA-N
• XLogP: 4.63
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide (CID 27444534) is 2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide is COc1ccc([C@H]2CC(=O)N(CC(=O)NCCc3ccccc3)c3ccccc3S2)cc1OC.

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

The InChIKey is YMUHDBLIMARZGD-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-32-22-13-12-20(16-23(22)33-2)25-17-27(31)29(21-10-6-7-11-24(21)34-25)18-26(30)28-15-14-19-8-4-3-5-9-19/h3-13,16,25H,14-15,17-18H2,1-2H3,(H,28,30)/t25-/m1/s1.

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

2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 476.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 27444534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).