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

C22H28BrN3O5S2 — CID 118384589

IUPAC5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESCC(C)(C)S(=O)NC(CC(=O)CC(=O)O)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1
InChIInChI=1S/C22H28BrN3O5S2/c1-21(2,3)33(30)25-22(15-6-11-32-14-15,13-16(27)12-19(28)29)18-5-4-17(20(23)24-18)26-7-9-31-10-8-26/h4-6,11,14,25H,7-10,12-13H2,1-3H3,(H,28,29)
InChIKeyPRSZNYVPONWELT-UHFFFAOYSA-N
MW558.52 g/mol
LogP3.47
Rot. Bonds9

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

5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid (PubChem CID 118384589) has the molecular formula C22H28BrN3O5S2 and a molecular weight of 558.52 g/mol. Its IUPAC name is 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid.

Molecular Properties

Compound Name5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
PubChem CID118384589
Molecular FormulaC22H28BrN3O5S2
Molecular Weight558.52 g/mol
Exact Mass557.07
IUPAC Name5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
SMILESCC(C)(C)S(=O)NC(CC(=O)CC(=O)O)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1
InChIInChI=1S/C22H28BrN3O5S2/c1-21(2,3)33(30)25-22(15-6-11-32-14-15,13-16(27)12-19(28)29)18-5-4-17(20(23)24-18)26-7-9-31-10-8-26/h4-6,11,14,25H,7-10,12-13H2,1-3H3,(H,28,29)
InChIKeyPRSZNYVPONWELT-UHFFFAOYSA-N
XLogP3.47
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.47
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-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
The IUPAC name of 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid (CID 118384589) is 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid.
What is the SMILES notation for 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
The canonical SMILES for 5-(6-bromo-5-morpholin-4-yl-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)c1ccc(N2CCOCC2)c(Br)n1.
What is the InChIKey of 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
The InChIKey is PRSZNYVPONWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O5S2/c1-21(2,3)33(30)25-22(15-6-11-32-14-15,13-16(27)12-19(28)29)18-5-4-17(20(23)24-18)26-7-9-31-10-8-26/h4-6,11,14,25H,7-10,12-13H2,1-3H3,(H,28,29).
What are the key properties of 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid?
5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid has a molecular weight of 558.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid is sourced from PubChem (CID 118384589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).