2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone

C16H17BrN2OS — CID 159222499

IUPAC2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccccc1C(=O)Cc1cc(Br)cnc1NC
InChIInChI=1S/C16H17BrN2OS/c1-3-21-15-7-5-4-6-13(15)14(20)9-11-8-12(17)10-19-16(11)18-2/h4-8,10H,3,9H2,1-2H3,(H,18,19)
InChIKeyKRWIUSYVTSOKRS-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.42
Rot. Bonds6

About 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone

2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone (PubChem CID 159222499) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone
PubChem CID159222499
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone
SMILESCCSc1ccccc1C(=O)Cc1cc(Br)cnc1NC
InChIInChI=1S/C16H17BrN2OS/c1-3-21-15-7-5-4-6-13(15)14(20)9-11-8-12(17)10-19-16(11)18-2/h4-8,10H,3,9H2,1-2H3,(H,18,19)
InChIKeyKRWIUSYVTSOKRS-UHFFFAOYSA-N
XLogP4.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone?
The IUPAC name of 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone (CID 159222499) is 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone?
The canonical SMILES for 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone is CCSc1ccccc1C(=O)Cc1cc(Br)cnc1NC.
What is the InChIKey of 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone?
The InChIKey is KRWIUSYVTSOKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-3-21-15-7-5-4-6-13(15)14(20)9-11-8-12(17)10-19-16(11)18-2/h4-8,10H,3,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone?
2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone has a molecular weight of 365.30 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(methylamino)-3-pyridinyl]-1-(2-ethylsulfanylphenyl)ethanone is sourced from PubChem (CID 159222499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).