3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid

C26H34ClNO4S — CID 155054465

IUPAC3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(Cl)c(OCCC(=O)O)cc2S(=O)C1
InChIInChI=1S/C26H34ClNO4S/c1-3-5-13-26(14-6-4-2)18-28(20-10-8-7-9-11-20)22-16-21(27)23(32-15-12-25(29)30)17-24(22)33(31)19-26/h7-11,16-17H,3-6,12-15,18-19H2,1-2H3,(H,29,30)
InChIKeyCZPAIVVEFJSBPL-UHFFFAOYSA-N
MW492.08 g/mol
LogP6.82
Rot. Bonds11

About 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid

3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid (PubChem CID 155054465) has the molecular formula C26H34ClNO4S and a molecular weight of 492.08 g/mol. Its IUPAC name is 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
PubChem CID155054465
Molecular FormulaC26H34ClNO4S
Molecular Weight492.08 g/mol
Exact Mass491.19
IUPAC Name3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(Cl)c(OCCC(=O)O)cc2S(=O)C1
InChIInChI=1S/C26H34ClNO4S/c1-3-5-13-26(14-6-4-2)18-28(20-10-8-7-9-11-20)22-16-21(27)23(32-15-12-25(29)30)17-24(22)33(31)19-26/h7-11,16-17H,3-6,12-15,18-19H2,1-2H3,(H,29,30)
InChIKeyCZPAIVVEFJSBPL-UHFFFAOYSA-N
XLogP6.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.08
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?
The IUPAC name of 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid (CID 155054465) is 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid is CCCCC1(CCCC)CN(c2ccccc2)c2cc(Cl)c(OCCC(=O)O)cc2S(=O)C1.
What is the InChIKey of 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?
The InChIKey is CZPAIVVEFJSBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO4S/c1-3-5-13-26(14-6-4-2)18-28(20-10-8-7-9-11-20)22-16-21(27)23(32-15-12-25(29)30)17-24(22)33(31)19-26/h7-11,16-17H,3-6,12-15,18-19H2,1-2H3,(H,29,30).
What are the key properties of 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid?
3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid has a molecular weight of 492.08 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid is sourced from PubChem (CID 155054465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).