2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C20H20BrClF3N3OS — CID 44535761

About 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44535761) has the molecular formula C20H20BrClF3N3OS and a molecular weight of 522.82 g/mol. Its IUPAC name is 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
• PubChem CID: 44535761
• Molecular Formula: C20H20BrClF3N3OS
• Molecular Weight: 522.82 g/mol
• Exact Mass: 521.02
• IUPAC Name: 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
• SMILES: Cc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(C(F)=C(F)F)c1Br.Cl
• InChI: InChI=1S/C20H19BrF3N3OS.ClH/c1-11-15(29-19(17(11)21)18(22)20(23)24)10-25-7-4-8-26-16-9-14(28)12-5-2-3-6-13(12)27-16;/h2-3,5-6,9,25H,4,7-8,10H2,1H3,(H2,26,27,28);1H
• InChIKey: TZEFGNFLANRANH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 56.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.82
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?

The IUPAC name of 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44535761) is 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

What is the SMILES notation for 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?

The canonical SMILES for 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(C(F)=C(F)F)c1Br.Cl.

What is the InChIKey of 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?

The InChIKey is TZEFGNFLANRANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N3OS.ClH/c1-11-15(29-19(17(11)21)18(22)20(23)24)10-25-7-4-8-26-16-9-14(28)12-5-2-3-6-13(12)27-16;/h2-3,5-6,9,25H,4,7-8,10H2,1H3,(H2,26,27,28);1H.

What are the key properties of 2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?

2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 522.82 g/mol, XLogP of 6.21, 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-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44535761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).