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

C18H20BrN3OS — CID 44534629

IUPAC2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
SMILESCc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1Br
InChIInChI=1S/C18H20BrN3OS/c1-12-15(19)9-13(24-12)11-20-7-4-8-21-18-10-17(23)14-5-2-3-6-16(14)22-18/h2-3,5-6,9-10,20H,4,7-8,11H2,1H3,(H2,21,22,23)
InChIKeyOAARPBXJBAVSBL-UHFFFAOYSA-N
MW406.35 g/mol
LogP4.25
Rot. Bonds7

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

2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one (PubChem CID 44534629) has the molecular formula C18H20BrN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
PubChem CID44534629
Molecular FormulaC18H20BrN3OS
Molecular Weight406.35 g/mol
Exact Mass405.05
IUPAC Name2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
SMILESCc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1Br
InChIInChI=1S/C18H20BrN3OS/c1-12-15(19)9-13(24-12)11-20-7-4-8-21-18-10-17(23)14-5-2-3-6-16(14)22-18/h2-3,5-6,9-10,20H,4,7-8,11H2,1H3,(H2,21,22,23)
InChIKeyOAARPBXJBAVSBL-UHFFFAOYSA-N
XLogP4.25
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.25
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-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
The IUPAC name of 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one (CID 44534629) is 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one.
What is the SMILES notation for 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
The canonical SMILES for 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one is Cc1sc(CNCCCNc2cc(=O)c3ccccc3[nH]2)cc1Br.
What is the InChIKey of 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
The InChIKey is OAARPBXJBAVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS/c1-12-15(19)9-13(24-12)11-20-7-4-8-21-18-10-17(23)14-5-2-3-6-16(14)22-18/h2-3,5-6,9-10,20H,4,7-8,11H2,1H3,(H2,21,22,23).
What are the key properties of 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one?
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one has a molecular weight of 406.35 g/mol, XLogP of 4.25, 7 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-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one is sourced from PubChem (CID 44534629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).