Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

C₅₂H₆₄F₂N₂O₁₀S₄ — CID 158837067

About Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate

Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (PubChem CID 158837067) has the molecular formula C₅₂H₆₄F₂N₂O₁₀S₄ and a molecular weight of 1043.35 g/mol. Its IUPAC name is ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
• PubChem CID: 158837067
• Molecular Formula: C₅₂H₆₄F₂N₂O₁₀S₄
• Molecular Weight: 1043.35 g/mol
• Exact Mass: 1042.34
• IUPAC Name: ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate
• SMILES: CCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1.CCC[C@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1
• InChI: InChI=1S/2C26H32FNO5S2/c2*1-5-13-26(6-2)17-28(19-11-9-8-10-12-19)21-14-23(34-4)22(15-24(21)35(30,31)18-26)33-16-20(27)25(29)32-7-3/h2*8-12,14-16H,5-7,13,17-18H2,1-4H3/b2*20-16-/t2*26-/m10/s1
• InChIKey: IXTPTHDFZMTQGJ-BCHLSTDPSA-N
• XLogP: 12.57
• TPSA: 145.82 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.35
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The IUPAC name of Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate (CID 158837067) is ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate.

What is the SMILES notation for Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The canonical SMILES for Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is CCC[C@@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1.CCC[C@]1(CC)CN(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)OCC)cc2S(=O)(=O)C1.

What is the InChIKey of Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The InChIKey is IXTPTHDFZMTQGJ-BCHLSTDPSA-N. The full InChI is InChI=1S/2C26H32FNO5S2/c2*1-5-13-26(6-2)17-28(19-11-9-8-10-12-19)21-14-23(34-4)22(15-24(21)35(30,31)18-26)33-16-20(27)25(29)32-7-3/h2*8-12,14-16H,5-7,13,17-18H2,1-4H3/b2*20-16-/t2*26-/m10/s1.

What are the key properties of Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate?

Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate has a molecular weight of 1043.35 g/mol, XLogP of 12.57, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (Z)-3-[[(3R)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate;ethyl (Z)-3-[[(3S)-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3-propyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 158837067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158837067 — identifiers, structure, computed properties (public domain)

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