5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one

C15H14BrN3OS — CID 133303580

IUPAC5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NCCc2csc3ccccc23)c(Br)c1=O
InChIInChI=1S/C15H14BrN3OS/c1-19-15(20)14(16)12(8-18-19)17-7-6-10-9-21-13-5-3-2-4-11(10)13/h2-5,8-9,17H,6-7H2,1H3
InChIKeyOOCCDOPNJOSVJZ-UHFFFAOYSA-N
MW364.27 g/mol
LogP3.41
Rot. Bonds4

About 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one

5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 133303580) has the molecular formula C15H14BrN3OS and a molecular weight of 364.27 g/mol. Its IUPAC name is 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
PubChem CID133303580
Molecular FormulaC15H14BrN3OS
Molecular Weight364.27 g/mol
Exact Mass363.00
IUPAC Name5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(NCCc2csc3ccccc23)c(Br)c1=O
InChIInChI=1S/C15H14BrN3OS/c1-19-15(20)14(16)12(8-18-19)17-7-6-10-9-21-13-5-3-2-4-11(10)13/h2-5,8-9,17H,6-7H2,1H3
InChIKeyOOCCDOPNJOSVJZ-UHFFFAOYSA-N
XLogP3.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one (CID 133303580) is 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(NCCc2csc3ccccc23)c(Br)c1=O.
What is the InChIKey of 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is OOCCDOPNJOSVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3OS/c1-19-15(20)14(16)12(8-18-19)17-7-6-10-9-21-13-5-3-2-4-11(10)13/h2-5,8-9,17H,6-7H2,1H3.
What are the key properties of 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one?
5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 364.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-benzothiophen-3-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 133303580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).