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

C25H31FO5S2 — CID 175270833

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

(Z)-3-[(3-butyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175270833) has the molecular formula C25H31FO5S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-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-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 175270833
• Molecular Formula: C25H31FO5S2
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.16
• IUPAC Name: (Z)-3-[(3-butyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1C
• InChI: InChI=1S/C25H31FO5S2/c1-4-5-9-18-12-19(17-10-7-6-8-11-17)20-13-23(32-3)22(31-15-21(26)25(27)28)14-24(20)33(29,30)16(18)2/h6-8,10-11,13-16,18-19,29-30H,4-5,9,12H2,1-3H3,(H,27,28)/b21-15-
• InChIKey: FZBIKDFOGQAJAS-QNGOZBTKSA-N
• XLogP: 7.52
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	7.52
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-1,1-dihydroxy-2-methyl-7-methylsulfanyl-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-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175270833) is (Z)-3-[(3-butyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-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-1,1-dihydroxy-2-methyl-7-methylsulfanyl-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-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1C.

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

The InChIKey is FZBIKDFOGQAJAS-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H31FO5S2/c1-4-5-9-18-12-19(17-10-7-6-8-11-17)20-13-23(32-3)22(31-15-21(26)25(27)28)14-24(20)33(29,30)16(18)2/h6-8,10-11,13-16,18-19,29-30H,4-5,9,12H2,1-3H3,(H,27,28)/b21-15-.

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

(Z)-3-[(3-butyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 494.65 g/mol, XLogP of 7.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(3-butyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175270833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).