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

C24H30BrNO5S — CID 154618750

IUPAC3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Br)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H30BrNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-10,14-15H,3-5,11-13,16-17H2,1-2H3,(H,27,28)/t24-/m0/s1
InChIKeyXWESUKXMMLQUDJ-DEOSSOPVSA-N
MW524.48 g/mol
LogP5.81
Rot. Bonds9

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

3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid (PubChem CID 154618750) has the molecular formula C24H30BrNO5S and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
PubChem CID154618750
Molecular FormulaC24H30BrNO5S
Molecular Weight524.48 g/mol
Exact Mass523.10
IUPAC Name3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid
SMILESCCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Br)c(OCCC(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C24H30BrNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-10,14-15H,3-5,11-13,16-17H2,1-2H3,(H,27,28)/t24-/m0/s1
InChIKeyXWESUKXMMLQUDJ-DEOSSOPVSA-N
XLogP5.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

3-[(7-bromo-3-butyl-3-ethyl-1,1-dihydroxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155025289
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
2-[(7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetamide
CID 71207433
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
(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 10479011
7-bromo-3,3-dibutyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-ol
CID 22393125
2-[[2-[(7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-(2,3-dihydroxyphenyl)acetic acid
CID 58821161
(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
2-[(3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
CID 18442481
3-butyl-3-ethyl-7-iodo-8-methoxy-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 146268789
7-bromo-8-methoxy-5-phenyl-3,3-dipropyl-2,4-dihydro-1λ6,5-benzothiazepine 1,1-dioxide
CID 18442452
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
The IUPAC name of 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) is 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid is CCCC[C@@]1(CC)CN(c2ccccc2)c2cc(Br)c(OCCC(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
The InChIKey is XWESUKXMMLQUDJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30BrNO5S/c1-3-5-12-24(4-2)16-26(18-9-7-6-8-10-18)20-14-19(25)21(31-13-11-23(27)28)15-22(20)32(29,30)17-24/h6-10,14-15H,3-5,11-13,16-17H2,1-2H3,(H,27,28)/t24-/m0/s1.
What are the key properties of 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid?
3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid has a molecular weight of 524.48 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-7-bromo-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]propanoic acid is sourced from PubChem (CID 154618750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).