1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone

C23H24N2OS2 — CID 9051465

About 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone

1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone (PubChem CID 9051465) has the molecular formula C23H24N2OS2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
• PubChem CID: 9051465
• Molecular Formula: C23H24N2OS2
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.13
• IUPAC Name: 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
• SMILES: C[C@@H]1CCN(C(=O)CN[C@@H](c2ccccc2)c2cccs2)c2ccccc2S1
• InChI: InChI=1S/C23H24N2OS2/c1-17-13-14-25(19-10-5-6-11-20(19)28-17)22(26)16-24-23(21-12-7-15-27-21)18-8-3-2-4-9-18/h2-12,15,17,23-24H,13-14,16H2,1H3/t17-,23+/m1/s1
• InChIKey: WDYPFXKMJIBAAO-HXOBKFHXSA-N
• XLogP: 5.34
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?

The IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone (CID 9051465) is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone.

What is the SMILES notation for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?

The canonical SMILES for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone is C[C@@H]1CCN(C(=O)CN[C@@H](c2ccccc2)c2cccs2)c2ccccc2S1.

What is the InChIKey of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?

The InChIKey is WDYPFXKMJIBAAO-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H24N2OS2/c1-17-13-14-25(19-10-5-6-11-20(19)28-17)22(26)16-24-23(21-12-7-15-27-21)18-8-3-2-4-9-18/h2-12,15,17,23-24H,13-14,16H2,1H3/t17-,23+/m1/s1.

What are the key properties of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone?

1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone has a molecular weight of 408.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone is sourced from PubChem (CID 9051465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).