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

C26H33FO5S2 — CID 175099636

IUPAC(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C26H33FO5S2/c1-4-6-12-26(5-2)15-20(18-10-8-7-9-11-18)19-13-23(33-3)22(32-16-21(27)25(28)29)14-24(19)34(30,31)17-26/h7-11,13-14,16,20,30-31H,4-6,12,15,17H2,1-3H3,(H,28,29)/b21-16-
InChIKeyPCLLFFGVRWHLME-PGMHBOJBSA-N
MW508.68 g/mol
LogP7.91
Rot. Bonds9

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

(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175099636) has the molecular formula C26H33FO5S2 and a molecular weight of 508.68 g/mol. Its IUPAC name is (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
PubChem CID175099636
Molecular FormulaC26H33FO5S2
Molecular Weight508.68 g/mol
Exact Mass508.18
IUPAC Name(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CC)CC(c2ccccc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C26H33FO5S2/c1-4-6-12-26(5-2)15-20(18-10-8-7-9-11-18)19-13-23(33-3)22(32-16-21(27)25(28)29)14-24(19)34(30,31)17-26/h7-11,13-14,16,20,30-31H,4-6,12,15,17H2,1-3H3,(H,28,29)/b21-16-
InChIKeyPCLLFFGVRWHLME-PGMHBOJBSA-N
XLogP7.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 57.91
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-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-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-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid (CID 175099636) is (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-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(O/C=C(\F)C(=O)O)cc2S(O)(O)C1.
What is the InChIKey of (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is PCLLFFGVRWHLME-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H33FO5S2/c1-4-6-12-26(5-2)15-20(18-10-8-7-9-11-18)19-13-23(33-3)22(32-16-21(27)25(28)29)14-24(19)34(30,31)17-26/h7-11,13-14,16,20,30-31H,4-6,12,15,17H2,1-3H3,(H,28,29)/b21-16-.
What are the key properties of (Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[(3-butyl-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-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-3-ethyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-4,5-dihydro-2H-1λ4-benzothiepin-8-yl)oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175099636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).