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

C25H30F2O5S2 — CID 175270815

IUPAC(Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CC(c2ccc(F)cc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H30F2O5S2/c1-3-5-6-16-11-19(17-7-9-18(26)10-8-17)20-12-23(33-4-2)22(32-14-21(27)25(28)29)13-24(20)34(30,31)15-16/h7-10,12-14,16,19,30-31H,3-6,11,15H2,1-2H3,(H,28,29)/b21-14-
InChIKeyPDDNSPXNJTZYRM-STZFKDTASA-N
MW512.64 g/mol
LogP7.66
Rot. Bonds9

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

(Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 175270815) has the molecular formula C25H30F2O5S2 and a molecular weight of 512.64 g/mol. Its IUPAC name is (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-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-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID175270815
Molecular FormulaC25H30F2O5S2
Molecular Weight512.64 g/mol
Exact Mass512.15
IUPAC Name(Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1CC(c2ccc(F)cc2)c2cc(SCC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)C1
InChIInChI=1S/C25H30F2O5S2/c1-3-5-6-16-11-19(17-7-9-18(26)10-8-17)20-12-23(33-4-2)22(32-14-21(27)25(28)29)13-24(20)34(30,31)15-16/h7-10,12-14,16,19,30-31H,3-6,11,15H2,1-2H3,(H,28,29)/b21-14-
InChIKeyPDDNSPXNJTZYRM-STZFKDTASA-N
XLogP7.66
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 57.66
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-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-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-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 175270815) is (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-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-5-(4-fluorophenyl)-1,1-dihydroxy-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-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1CC(c2ccc(F)cc2)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-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is PDDNSPXNJTZYRM-STZFKDTASA-N. The full InChI is InChI=1S/C25H30F2O5S2/c1-3-5-6-16-11-19(17-7-9-18(26)10-8-17)20-12-23(33-4-2)22(32-14-21(27)25(28)29)13-24(20)34(30,31)15-16/h7-10,12-14,16,19,30-31H,3-6,11,15H2,1-2H3,(H,28,29)/b21-14-.
What are the key properties of (Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[[3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 512.64 g/mol, XLogP of 7.66, 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-5-(4-fluorophenyl)-1,1-dihydroxy-2,3,4,5-tetrahydro-1λ4-benzothiepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 175270815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).