3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid

C23H28FNO4S2 — CID 154673987

IUPAC3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)C1
InChIInChI=1S/C23H28FNO4S2/c1-3-4-5-16-14-25(18-8-6-17(24)7-9-18)19-12-21(30-2)20(29-11-10-23(26)27)13-22(19)31(28)15-16/h6-9,12-13,16H,3-5,10-11,14-15H2,1-2H3,(H,26,27)
InChIKeyXFYFLOQYAYEQGK-UHFFFAOYSA-N
MW465.61 g/mol
LogP5.47
Rot. Bonds9

About 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid

3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid (PubChem CID 154673987) has the molecular formula C23H28FNO4S2 and a molecular weight of 465.61 g/mol. Its IUPAC name is 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid
PubChem CID154673987
Molecular FormulaC23H28FNO4S2
Molecular Weight465.61 g/mol
Exact Mass465.14
IUPAC Name3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)C1
InChIInChI=1S/C23H28FNO4S2/c1-3-4-5-16-14-25(18-8-6-17(24)7-9-18)19-12-21(30-2)20(29-11-10-23(26)27)13-22(19)31(28)15-16/h6-9,12-13,16H,3-5,10-11,14-15H2,1-2H3,(H,26,27)
InChIKeyXFYFLOQYAYEQGK-UHFFFAOYSA-N
XLogP5.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethane;methyl 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoate
CID 154673958
3-[[5-(4-fluorophenyl)-3-methyl-7-methylsulfanyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154673936
3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618708
(E)-3-[(3-butyl-7-methyl-1-oxo-5-phenyl-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid;ethane
CID 153372061
3-[[(3S)-3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2,2-dimethylpropanoic acid
CID 166505264
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155054465
ethyl 1-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxymethyl]cyclopropane-1-carboxylate
CID 166153115
(E)-3-[[(3S)-3-butyl-7-ethylsulfanyl-5-(4-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 163389083
3-[(7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 166153110
3,3-dibutyl-5-(3,4-difluorophenyl)-8-methoxy-7-methylsulfanyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
CID 146271989
(Z)-3-[[3-butyl-5-(4-fluorophenyl)-2-methyl-7-methylsulfanyl-3,4-dihydro-1,2,5-benzothiadiazepin-8-yl]oxy]-2-fluoroprop-2-enal;methanol
CID 156748653

Frequently Asked Questions

What is the IUPAC name of 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid?
The IUPAC name of 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid (CID 154673987) is 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid is CCCCC1CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)C1.
What is the InChIKey of 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid?
The InChIKey is XFYFLOQYAYEQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4S2/c1-3-4-5-16-14-25(18-8-6-17(24)7-9-18)19-12-21(30-2)20(29-11-10-23(26)27)13-22(19)31(28)15-16/h6-9,12-13,16H,3-5,10-11,14-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid?
3-[[3-butyl-5-(4-fluorophenyl)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid has a molecular weight of 465.61 g/mol, XLogP of 5.47, 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)-7-methylsulfanyl-1-oxo-3,4-dihydro-2H-1λ4,5-benzothiazepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 154673987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).