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

C26H33FO5S2 — CID 175270843

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

(Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175270843) has the molecular formula C26H33FO5S2 and a molecular weight of 508.68 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 175270843
• Molecular Formula: C26H33FO5S2
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.18
• IUPAC Name: (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1CC(c2ccccc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1C
• InChI: InChI=1S/C26H33FO5S2/c1-4-6-10-19-13-20(18-11-8-7-9-12-18)21-14-24(33-5-2)23(32-16-22(27)26(28)29)15-25(21)34(30,31)17(19)3/h7-9,11-12,14-17,19-20,30-31H,4-6,10,13H2,1-3H3,(H,28,29)/b22-16-
• InChIKey: ZPQKMKRVKSHHSU-JWGURIENSA-N
• XLogP: 7.91
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175270843) is (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

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

The canonical SMILES for (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1CC(c2ccccc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1C.

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

The InChIKey is ZPQKMKRVKSHHSU-JWGURIENSA-N. The full InChI is InChI=1S/C26H33FO5S2/c1-4-6-10-19-13-20(18-11-8-7-9-12-18)21-14-24(33-5-2)23(32-16-22(27)26(28)29)15-25(21)34(30,31)17(19)3/h7-9,11-12,14-17,19-20,30-31H,4-6,10,13H2,1-3H3,(H,28,29)/b22-16-.

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

(Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 508.68 g/mol, XLogP of 7.91, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-2-methyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175270843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).