1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol

C25H32F3NO5S — CID 22882933

About 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol

1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol (PubChem CID 22882933) has the molecular formula C25H32F3NO5S and a molecular weight of 515.59 g/mol. Its IUPAC name is 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol.

Molecular Properties

• Compound Name: 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
• PubChem CID: 22882933
• Molecular Formula: C25H32F3NO5S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.20
• IUPAC Name: 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol
• SMILES: CCOc1cc2c(cc1OCC)S(=O)(=O)C[C@](CC)(CC(O)CC(F)(F)F)N[C@H]2c1ccccc1
• InChI: InChI=1S/C25H32F3NO5S/c1-4-24(14-18(30)15-25(26,27)28)16-35(31,32)22-13-21(34-6-3)20(33-5-2)12-19(22)23(29-24)17-10-8-7-9-11-17/h7-13,18,23,29-30H,4-6,14-16H2,1-3H3/t18?,23-,24-/m0/s1
• InChIKey: RSVJPGXEMLNCNW-JUQRWGLSSA-N
• XLogP: 4.80
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?

The IUPAC name of 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol (CID 22882933) is 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol.

What is the SMILES notation for 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?

The canonical SMILES for 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol is CCOc1cc2c(cc1OCC)S(=O)(=O)C[C@](CC)(CC(O)CC(F)(F)F)N[C@H]2c1ccccc1.

What is the InChIKey of 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?

The InChIKey is RSVJPGXEMLNCNW-JUQRWGLSSA-N. The full InChI is InChI=1S/C25H32F3NO5S/c1-4-24(14-18(30)15-25(26,27)28)16-35(31,32)22-13-21(34-6-3)20(33-5-2)12-19(22)23(29-24)17-10-8-7-9-11-17/h7-13,18,23,29-30H,4-6,14-16H2,1-3H3/t18?,23-,24-/m0/s1.

What are the key properties of 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol?

1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol has a molecular weight of 515.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5S)-7,8-diethoxy-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1λ6,4-benzothiazepin-3-yl]-4,4,4-trifluorobutan-2-ol is sourced from PubChem (CID 22882933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).