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

C15H15BrN2O3S — CID 118384496

IUPACmethyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(N)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C15H15BrN2O3S/c1-21-14(20)7-11(19)8-15(17,10-5-6-22-9-10)12-3-2-4-13(16)18-12/h2-6,9H,7-8,17H2,1H3
InChIKeyMJRSKTMOTKCKJA-UHFFFAOYSA-N
MW383.27 g/mol
LogP2.63
Rot. Bonds6

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

methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate (PubChem CID 118384496) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
PubChem CID118384496
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Namemethyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
SMILESCOC(=O)CC(=O)CC(N)(c1ccsc1)c1cccc(Br)n1
InChIInChI=1S/C15H15BrN2O3S/c1-21-14(20)7-11(19)8-15(17,10-5-6-22-9-10)12-3-2-4-13(16)18-12/h2-6,9H,7-8,17H2,1H3
InChIKeyMJRSKTMOTKCKJA-UHFFFAOYSA-N
XLogP2.63
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

5-Amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
CID 118384551
5-(6-Bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
CID 118384589
6-(6-Bromo-2-pyridinyl)-6-(3-thienyl)-2,4-piperidinedione
CID 118384594
Ethyl 3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoate
CID 118384629
5-Amino-5-(6-bromo-2-pyridinyl)-2-methyl-3-oxo-5-thiophen-3-ylpentanoic acid
CID 118384720
Methyl 5-amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
CID 118384755
5-(6-Bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoic acid
CID 118386023
5-Amino-5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoic acid
CID 118386292
Methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoate
CID 123254276
Methyl 5-(6-bromo-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-hydroxy-5-thiophen-3-ylpentanoate
CID 123934701
Methyl 5-(6-bromo-5-morpholin-4-yl-2-pyridinyl)-5-(tert-butylsulfinylamino)-3-oxo-5-thiophen-3-ylpentanoate
CID 124169430
3-(6-Bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)-3-thiophen-3-ylpropanoic acid
CID 140296310

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
The IUPAC name of methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate (CID 118384496) is methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate.
What is the SMILES notation for methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
The canonical SMILES for methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate is COC(=O)CC(=O)CC(N)(c1ccsc1)c1cccc(Br)n1.
What is the InChIKey of methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
The InChIKey is MJRSKTMOTKCKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3S/c1-21-14(20)7-11(19)8-15(17,10-5-6-22-9-10)12-3-2-4-13(16)18-12/h2-6,9H,7-8,17H2,1H3.
What are the key properties of methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate?
methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate has a molecular weight of 383.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate is sourced from PubChem (CID 118384496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).