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

C25H31FO5S2 — CID 175165027

IUPAC3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(C)CC(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H31FO5S2/c1-4-5-11-25(2)15-20(17-6-8-18(26)9-7-17)19-13-22(32-3)21(31-12-10-24(27)28)14-23(19)33(29,30)16-25/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3,(H,27,28)
InChIKeyNAWOFNJASHVUAT-UHFFFAOYSA-N
MW494.65 g/mol
LogP5.91
Rot. Bonds9

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

3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid (PubChem CID 175165027) has the molecular formula C25H31FO5S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid
PubChem CID175165027
Molecular FormulaC25H31FO5S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(C)CC(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H31FO5S2/c1-4-5-11-25(2)15-20(17-6-8-18(26)9-7-17)19-13-22(32-3)21(31-12-10-24(27)28)14-23(19)33(29,30)16-25/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3,(H,27,28)
InChIKeyNAWOFNJASHVUAT-UHFFFAOYSA-N
XLogP5.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-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-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
The IUPAC name of 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid (CID 175165027) is 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-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-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid is CCCCC1(C)CC(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
The InChIKey is NAWOFNJASHVUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO5S2/c1-4-5-11-25(2)15-20(17-6-8-18(26)9-7-17)19-13-22(32-3)21(31-12-10-24(27)28)14-23(19)33(29,30)16-25/h6-9,13-14,20H,4-5,10-12,15-16H2,1-3H3,(H,27,28).
What are the key properties of 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid?
3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid has a molecular weight of 494.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-butyl-5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 175165027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).