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

C27H35FO5S2 — CID 175095703

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

3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175095703) has the molecular formula C27H35FO5S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• PubChem CID: 175095703
• Molecular Formula: C27H35FO5S2
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.19
• IUPAC Name: 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
• SMILES: CCCCC1(CC)CC(c2ccccc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1C
• InChI: InChI=1S/C27H35FO5S2/c1-5-7-13-27(6-2)16-21(19-11-9-8-10-12-19)20-14-24(34-4)23(33-17-22(28)26(29)30)15-25(20)35(31,32)18(27)3/h8-12,14-15,17-18,21,31-32H,5-7,13,16H2,1-4H3,(H,29,30)
• InChIKey: ULTJXBYGHUVZNE-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	8.30
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 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?

The IUPAC name of 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175095703) is 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

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

The canonical SMILES for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CC)CC(c2ccccc2)c2cc(SC)c(OC=C(F)C(=O)O)cc2S(O)(O)C1C.

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

The InChIKey is ULTJXBYGHUVZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO5S2/c1-5-7-13-27(6-2)16-21(19-11-9-8-10-12-19)20-14-24(34-4)23(33-17-22(28)26(29)30)15-25(20)35(31,32)18(27)3/h8-12,14-15,17-18,21,31-32H,5-7,13,16H2,1-4H3,(H,29,30).

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

3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 522.70 g/mol, XLogP of 8.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-butyl-3-ethyl-1,1-dihydroxy-2-methyl-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175095703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).