3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid

C26H33FO5S2 — CID 175162974

IUPAC3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(CC)CC(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C26H33FO5S2/c1-4-6-12-26(5-2)16-21(18-7-9-19(27)10-8-18)20-14-23(33-3)22(32-13-11-25(28)29)15-24(20)34(30,31)17-26/h7-10,14-15,21H,4-6,11-13,16-17H2,1-3H3,(H,28,29)
InChIKeyYCYWIBZJERLKFH-UHFFFAOYSA-N
MW508.68 g/mol
LogP6.30
Rot. Bonds10

About 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid

3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid (PubChem CID 175162974) has the molecular formula C26H33FO5S2 and a molecular weight of 508.68 g/mol. Its IUPAC name is 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid
PubChem CID175162974
Molecular FormulaC26H33FO5S2
Molecular Weight508.68 g/mol
Exact Mass508.18
IUPAC Name3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(CC)CC(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C26H33FO5S2/c1-4-6-12-26(5-2)16-21(18-7-9-19(27)10-8-18)20-14-23(33-3)22(32-13-11-25(28)29)15-24(20)34(30,31)17-26/h7-10,14-15,21H,4-6,11-13,16-17H2,1-3H3,(H,28,29)
InChIKeyYCYWIBZJERLKFH-UHFFFAOYSA-N
XLogP6.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
The IUPAC name of 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid (CID 175162974) is 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid is CCCCC1(CC)CC(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
The InChIKey is YCYWIBZJERLKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO5S2/c1-4-6-12-26(5-2)16-21(18-7-9-19(27)10-8-18)20-14-23(33-3)22(32-13-11-25(28)29)15-24(20)34(30,31)17-26/h7-10,14-15,21H,4-6,11-13,16-17H2,1-3H3,(H,28,29).
What are the key properties of 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid has a molecular weight of 508.68 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 175162974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).