methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate

C19H22BrN3O4S — CID 118384755

IUPACmethyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(N)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1
InChIInChI=1S/C19H22BrN3O4S/c1-26-17(25)10-14(24)11-19(21,13-4-9-28-12-13)16-3-2-15(18(20)22-16)23-5-7-27-8-6-23/h2-4,9,12H,5-8,10-11,21H2,1H3
InChIKeyCIMIEGRQLHBCLY-UHFFFAOYSA-N
MW468.37 g/mol
LogP2.47
Rot. Bonds7

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

methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate (PubChem CID 118384755) has the molecular formula C19H22BrN3O4S and a molecular weight of 468.37 g/mol. Its IUPAC name is methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
PubChem CID118384755
Molecular FormulaC19H22BrN3O4S
Molecular Weight468.37 g/mol
Exact Mass467.05
IUPAC Namemethyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(N)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1
InChIInChI=1S/C19H22BrN3O4S/c1-26-17(25)10-14(24)11-19(21,13-4-9-28-12-13)16-3-2-15(18(20)22-16)23-5-7-27-8-6-23/h2-4,9,12H,5-8,10-11,21H2,1H3
InChIKeyCIMIEGRQLHBCLY-UHFFFAOYSA-N
XLogP2.47
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
The IUPAC name of methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate (CID 118384755) is methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate.
What is the SMILES notation for methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
The canonical SMILES for methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate is COC(=O)CC(=O)CC(N)(c1ccsc1)c1ccc(N2CCOCC2)c(Br)n1.
What is the InChIKey of methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
The InChIKey is CIMIEGRQLHBCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O4S/c1-26-17(25)10-14(24)11-19(21,13-4-9-28-12-13)16-3-2-15(18(20)22-16)23-5-7-27-8-6-23/h2-4,9,12H,5-8,10-11,21H2,1H3.
What are the key properties of methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate has a molecular weight of 468.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate is sourced from PubChem (CID 118384755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).