ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate

C28H36F2O5S2 — CID 175270851

About ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate

ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate (PubChem CID 175270851) has the molecular formula C28H36F2O5S2 and a molecular weight of 554.72 g/mol. Its IUPAC name is ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate
• PubChem CID: 175270851
• Molecular Formula: C28H36F2O5S2
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.20
• IUPAC Name: ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate
• SMILES: CCCCC1CC(c2ccc(F)cc2)c2cc(SCC)c(O/C=C(\F)C(=O)OCC)cc2S(O)(O)C1C
• InChI: InChI=1S/C28H36F2O5S2/c1-5-8-9-20-14-22(19-10-12-21(29)13-11-19)23-15-26(36-7-3)25(16-27(23)37(32,33)18(20)4)35-17-24(30)28(31)34-6-2/h10-13,15-18,20,22,32-33H,5-9,14H2,1-4H3/b24-17-
• InChIKey: ACKBPBWTWIGDLK-ULJHMMPZSA-N
• XLogP: 8.53
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The IUPAC name of ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate (CID 175270851) is ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate.

What is the SMILES notation for ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The canonical SMILES for ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate is CCCCC1CC(c2ccc(F)cc2)c2cc(SCC)c(O/C=C(\F)C(=O)OCC)cc2S(O)(O)C1C.

What is the InChIKey of ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate?

The InChIKey is ACKBPBWTWIGDLK-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H36F2O5S2/c1-5-8-9-20-14-22(19-10-12-21(29)13-11-19)23-15-26(36-7-3)25(16-27(23)37(32,33)18(20)4)35-17-24(30)28(31)34-6-2/h10-13,15-18,20,22,32-33H,5-9,14H2,1-4H3/b24-17-.

What are the key properties of ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate?

ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate has a molecular weight of 554.72 g/mol, XLogP of 8.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2-methyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoate is sourced from PubChem (CID 175270851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).