(2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine

C26H26F3NO3S — CID 42471412

About (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine

(2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 42471412) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

• Compound Name: (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• PubChem CID: 42471412
• Molecular Formula: C26H26F3NO3S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.16
• IUPAC Name: (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine
• SMILES: COc1ccc2c(c1)S[C@H](c1cccc(C(F)(F)F)c1)CCN2Cc1cccc(OC)c1OC
• InChI: InChI=1S/C26H26F3NO3S/c1-31-20-10-11-21-24(15-20)34-23(17-6-4-8-19(14-17)26(27,28)29)12-13-30(21)16-18-7-5-9-22(32-2)25(18)33-3/h4-11,14-15,23H,12-13,16H2,1-3H3/t23-/m0/s1
• InChIKey: KANMJBUBUWXGDH-QHCPKHFHSA-N
• XLogP: 6.97
• TPSA: 30.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The IUPAC name of (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine (CID 42471412) is (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine.

What is the SMILES notation for (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The canonical SMILES for (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine is COc1ccc2c(c1)S[C@H](c1cccc(C(F)(F)F)c1)CCN2Cc1cccc(OC)c1OC.

What is the InChIKey of (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?

The InChIKey is KANMJBUBUWXGDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-31-20-10-11-21-24(15-20)34-23(17-6-4-8-19(14-17)26(27,28)29)12-13-30(21)16-18-7-5-9-22(32-2)25(18)33-3/h4-11,14-15,23H,12-13,16H2,1-3H3/t23-/m0/s1.

What are the key properties of (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine?

(2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 489.56 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(2,3-dimethoxyphenyl)methyl]-8-methoxy-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 42471412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).