5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid

C18H20BrN3O4S — CID 118386292

IUPAC5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESNC(CC(=O)CC(=O)O)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1
InChIInChI=1S/C18H20BrN3O4S/c19-17-14(22-4-6-26-7-5-22)1-2-15(21-17)18(20,12-3-8-27-11-12)10-13(23)9-16(24)25/h1-3,8,11H,4-7,9-10,20H2,(H,24,25)
InChIKeyJAKJOVIXMWFBSI-UHFFFAOYSA-N
MW454.35 g/mol
LogP2.38
Rot. Bonds7

About 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid

5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid (PubChem CID 118386292) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid.

Molecular Properties

Compound Name5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
PubChem CID118386292
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC Name5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESNC(CC(=O)CC(=O)O)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1
InChIInChI=1S/C18H20BrN3O4S/c19-17-14(22-4-6-26-7-5-22)1-2-15(21-17)18(20,12-3-8-27-11-12)10-13(23)9-16(24)25/h1-3,8,11H,4-7,9-10,20H2,(H,24,25)
InChIKeyJAKJOVIXMWFBSI-UHFFFAOYSA-N
XLogP2.38
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
The IUPAC name of 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid (CID 118386292) is 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid.
What is the SMILES notation for 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
The canonical SMILES for 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid is NC(CC(=O)CC(=O)O)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1.
What is the InChIKey of 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
The InChIKey is JAKJOVIXMWFBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c19-17-14(22-4-6-26-7-5-22)1-2-15(21-17)18(20,12-3-8-27-11-12)10-13(23)9-16(24)25/h1-3,8,11H,4-7,9-10,20H2,(H,24,25).
What are the key properties of 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid has a molecular weight of 454.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid is sourced from PubChem (CID 118386292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).