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

C25H32FNO5S2 — CID 154618708

IUPAC3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(CC)CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H32FNO5S2/c1-4-6-12-25(5-2)16-27(19-9-7-18(26)8-10-19)20-14-22(33-3)21(32-13-11-24(28)29)15-23(20)34(30,31)17-25/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3,(H,28,29)
InChIKeyKPWJGGYACJMDAS-UHFFFAOYSA-N
MW509.67 g/mol
LogP5.91
Rot. Bonds10

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

3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid (PubChem CID 154618708) has the molecular formula C25H32FNO5S2 and a molecular weight of 509.67 g/mol. Its IUPAC name is 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
PubChem CID154618708
Molecular FormulaC25H32FNO5S2
Molecular Weight509.67 g/mol
Exact Mass509.17
IUPAC Name3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCCC1(CC)CN(c2ccc(F)cc2)c2cc(SC)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C25H32FNO5S2/c1-4-6-12-25(5-2)16-27(19-9-7-18(26)8-10-19)20-14-22(33-3)21(32-13-11-24(28)29)15-23(20)34(30,31)17-25/h7-10,14-15H,4-6,11-13,16-17H2,1-3H3,(H,28,29)
InChIKeyKPWJGGYACJMDAS-UHFFFAOYSA-N
XLogP5.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[(3S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 155025282
(2S)-3-[[(3R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618676
3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
CID 154618750
(2S)-3-[[(3S)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxypropanoic acid
CID 154618705
3-[(3-butyl-7-chloro-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154618684
(2S)-3-[[(3R)-3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-hydroxy-2-methylpropanoic acid
CID 154618716
methyl 3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-hydroxypropanoate
CID 154618738
3-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]-2-fluoroprop-2-enoic acid
CID 175844683
methyl 3-[[3,3-diethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2,2-dimethylpropanoate
CID 162773329
(E)-4-[(3-butyl-3-ethyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]but-3-en-2-one
CID 159687373
ethyl 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetate
CID 156649299
2-[(7-methylsulfanyl-1,1-dioxo-5-phenyl-3,3-dipropyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442453

Frequently Asked Questions

What is the IUPAC name of 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
The IUPAC name of 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) is 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid is CCCCC1(CC)CN(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-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
The InChIKey is KPWJGGYACJMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO5S2/c1-4-6-12-25(5-2)16-27(19-9-7-18(26)8-10-19)20-14-22(33-3)21(32-13-11-24(28)29)15-23(20)34(30,31)17-25/h7-10,14-15H,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-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
3-[[3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid has a molecular weight of 509.67 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 154618708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).