2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one

C20H22BrN3OS — CID 10432931

IUPAC2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
SMILESC=Cc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIInChI=1S/C20H22BrN3OS/c1-3-17-20(21)13(2)18(26-17)12-22-9-6-10-23-19-11-16(25)14-7-4-5-8-15(14)24-19/h3-5,7-8,11,22H,1,6,9-10,12H2,2H3,(H2,23,24,25)
InChIKeyVITKBSBYPGCAEU-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.90
Rot. Bonds8

About 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one

2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 10432931) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
PubChem CID10432931
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC Name2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
SMILESC=Cc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br
InChIInChI=1S/C20H22BrN3OS/c1-3-17-20(21)13(2)18(26-17)12-22-9-6-10-23-19-11-16(25)14-7-4-5-8-15(14)24-19/h3-5,7-8,11,22H,1,6,9-10,12H2,2H3,(H2,23,24,25)
InChIKeyVITKBSBYPGCAEU-UHFFFAOYSA-N
XLogP4.90
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.90
H-Bond Donors ≤ 53
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 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one (CID 10432931) is 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one is C=Cc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)c(C)c1Br.
What is the InChIKey of 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is VITKBSBYPGCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-3-17-20(21)13(2)18(26-17)12-22-9-6-10-23-19-11-16(25)14-7-4-5-8-15(14)24-19/h3-5,7-8,11,22H,1,6,9-10,12H2,2H3,(H2,23,24,25).
What are the key properties of 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 432.39 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 10432931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).