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

C14H13BrN2O3S — CID 118384551

IUPAC5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESNC(CC(=O)CC(=O)O)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C14H13BrN2O3S/c15-12-3-1-2-11(17-12)14(16,9-4-5-21-8-9)7-10(18)6-13(19)20/h1-5,8H,6-7,16H2,(H,19,20)
InChIKeyLUVKQUGVKYMSNO-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.54
Rot. Bonds6

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

5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid (PubChem CID 118384551) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid.

Molecular Properties

Compound Name5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
PubChem CID118384551
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESNC(CC(=O)CC(=O)O)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C14H13BrN2O3S/c15-12-3-1-2-11(17-12)14(16,9-4-5-21-8-9)7-10(18)6-13(19)20/h1-5,8H,6-7,16H2,(H,19,20)
InChIKeyLUVKQUGVKYMSNO-UHFFFAOYSA-N
XLogP2.54
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
The IUPAC name of 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid (CID 118384551) is 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid.
What is the SMILES notation for 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
The canonical SMILES for 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid is NC(CC(=O)CC(=O)O)(c1ccsc1)c1cccc(Br)n1.
What is the InChIKey of 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
The InChIKey is LUVKQUGVKYMSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c15-12-3-1-2-11(17-12)14(16,9-4-5-21-8-9)7-10(18)6-13(19)20/h1-5,8H,6-7,16H2,(H,19,20).
What are the key properties of 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid?
5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid has a molecular weight of 369.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid is sourced from PubChem (CID 118384551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).