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

C25H31FO5S2 — CID 175270836

IUPAC(Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CC(c2ccccc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H31FO5S2/c1-3-5-9-17-12-19(18-10-7-6-8-11-18)20-13-23(32-4-2)22(31-15-21(26)25(27)28)14-24(20)33(29,30)16-17/h6-8,10-11,13-15,17,19,29-30H,3-5,9,12,16H2,1-2H3,(H,27,28)/b21-15-
InChIKeyLYUZPHYINPZWJL-QNGOZBTKSA-N
MW494.65 g/mol
LogP7.52
Rot. Bonds9

About (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-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-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175270836) has the molecular formula C25H31FO5S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-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-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID175270836
Molecular FormulaC25H31FO5S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name(Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CC(c2ccccc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H31FO5S2/c1-3-5-9-17-12-19(18-10-7-6-8-11-18)20-13-23(32-4-2)22(31-15-21(26)25(27)28)14-24(20)33(29,30)16-17/h6-8,10-11,13-15,17,19,29-30H,3-5,9,12,16H2,1-2H3,(H,27,28)/b21-15-
InChIKeyLYUZPHYINPZWJL-QNGOZBTKSA-N
XLogP7.52
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-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-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175270836) is (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-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-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-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)C1.
What is the InChIKey of (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is LYUZPHYINPZWJL-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H31FO5S2/c1-3-5-9-17-12-19(18-10-7-6-8-11-18)20-13-23(32-4-2)22(31-15-21(26)25(27)28)14-24(20)33(29,30)16-17/h6-8,10-11,13-15,17,19,29-30H,3-5,9,12,16H2,1-2H3,(H,27,28)/b21-15-.
What are the key properties of (Z)-3-[(3-butyl-7-ethylsulfanyl-1,1-dihydroxy-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-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, 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-5-phenyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175270836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).