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

C18H21BrN2O4S2 — CID 118386023

IUPAC5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESCC(C)(C)S(=O)NC(CC(=O)CC(=O)O)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C18H21BrN2O4S2/c1-17(2,3)27(25)21-18(12-7-8-26-11-12,10-13(22)9-16(23)24)14-5-4-6-15(19)20-14/h4-8,11,21H,9-10H2,1-3H3,(H,23,24)
InChIKeyLQKQRQVGZJQOTO-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.63
Rot. Bonds8

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

5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid (PubChem CID 118386023) has the molecular formula C18H21BrN2O4S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid.

Molecular Properties

Compound Name5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
PubChem CID118386023
Molecular FormulaC18H21BrN2O4S2
Molecular Weight473.41 g/mol
Exact Mass472.01
IUPAC Name5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESCC(C)(C)S(=O)NC(CC(=O)CC(=O)O)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C18H21BrN2O4S2/c1-17(2,3)27(25)21-18(12-7-8-26-11-12,10-13(22)9-16(23)24)14-5-4-6-15(19)20-14/h4-8,11,21H,9-10H2,1-3H3,(H,23,24)
InChIKeyLQKQRQVGZJQOTO-UHFFFAOYSA-N
XLogP3.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.63
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-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
The IUPAC name of 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid (CID 118386023) is 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid.
What is the SMILES notation for 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
The canonical SMILES for 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid is CC(C)(C)S(=O)NC(CC(=O)CC(=O)O)(c1ccsc1)c1cccc(Br)n1.
What is the InChIKey of 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
The InChIKey is LQKQRQVGZJQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S2/c1-17(2,3)27(25)21-18(12-7-8-26-11-12,10-13(22)9-16(23)24)14-5-4-6-15(19)20-14/h4-8,11,21H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid has a molecular weight of 473.41 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid is sourced from PubChem (CID 118386023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).