5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one

C12H12BrClN2OS — CID 55087737

IUPAC5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one
SMILESO=c1ccc(Br)cn1CCNCc1ccc(Cl)s1
InChIInChI=1S/C12H12BrClN2OS/c13-9-1-4-12(17)16(8-9)6-5-15-7-10-2-3-11(14)18-10/h1-4,8,15H,5-7H2
InChIKeyARSOZAFBNGSBQE-UHFFFAOYSA-N
MW347.67 g/mol
LogP3.12
Rot. Bonds5

About 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one

5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one (PubChem CID 55087737) has the molecular formula C12H12BrClN2OS and a molecular weight of 347.67 g/mol. Its IUPAC name is 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one
PubChem CID55087737
Molecular FormulaC12H12BrClN2OS
Molecular Weight347.67 g/mol
Exact Mass345.95
IUPAC Name5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one
SMILESO=c1ccc(Br)cn1CCNCc1ccc(Cl)s1
InChIInChI=1S/C12H12BrClN2OS/c13-9-1-4-12(17)16(8-9)6-5-15-7-10-2-3-11(14)18-10/h1-4,8,15H,5-7H2
InChIKeyARSOZAFBNGSBQE-UHFFFAOYSA-N
XLogP3.12
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one?
The IUPAC name of 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one (CID 55087737) is 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one?
The canonical SMILES for 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one is O=c1ccc(Br)cn1CCNCc1ccc(Cl)s1.
What is the InChIKey of 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one?
The InChIKey is ARSOZAFBNGSBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2OS/c13-9-1-4-12(17)16(8-9)6-5-15-7-10-2-3-11(14)18-10/h1-4,8,15H,5-7H2.
What are the key properties of 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one?
5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one has a molecular weight of 347.67 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-[(5-chlorothiophen-2-yl)methylamino]ethyl]pyridin-2-one is sourced from PubChem (CID 55087737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).