2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C21H21BrClN3OS — CID 44534564

IUPAC2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2cc3ccc(Br)cc3s2)[nH]c2ccccc12
InChIInChI=1S/C21H20BrN3OS.ClH/c22-15-7-6-14-10-16(27-20(14)11-15)13-23-8-3-9-24-21-12-19(26)17-4-1-2-5-18(17)25-21;/h1-2,4-7,10-12,23H,3,8-9,13H2,(H2,24,25,26);1H
InChIKeyLJIYKVVOCLDOAL-UHFFFAOYSA-N
MW478.84 g/mol
LogP5.52
Rot. Bonds7

About 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44534564) has the molecular formula C21H21BrClN3OS and a molecular weight of 478.84 g/mol. Its IUPAC name is 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44534564
Molecular FormulaC21H21BrClN3OS
Molecular Weight478.84 g/mol
Exact Mass477.03
IUPAC Name2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2cc3ccc(Br)cc3s2)[nH]c2ccccc12
InChIInChI=1S/C21H20BrN3OS.ClH/c22-15-7-6-14-10-16(27-20(14)11-15)13-23-8-3-9-24-21-12-19(26)17-4-1-2-5-18(17)25-21;/h1-2,4-7,10-12,23H,3,8-9,13H2,(H2,24,25,26);1H
InChIKeyLJIYKVVOCLDOAL-UHFFFAOYSA-N
XLogP5.52
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.84
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bederocin
CID 9868368
2-[3-[(4-chloro-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44534566
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
CID 44534629
2-[3-[(3-bromo-5-ethylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535175
2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535203
2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535478
2-[3-[[4-bromo-3-methyl-5-(1,2,2-trifluoroethenyl)thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535761
2-[3-[[4-bromo-5-(difluoromethyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44535967
2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
CID 91800829
2-[3-[(4-bromo-5-ethenyl-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one
CID 10432931
2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44533431
2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
CID 44533803

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44534564) is 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cl.O=c1cc(NCCCNCc2cc3ccc(Br)cc3s2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is LJIYKVVOCLDOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3OS.ClH/c22-15-7-6-14-10-16(27-20(14)11-15)13-23-8-3-9-24-21-12-19(26)17-4-1-2-5-18(17)25-21;/h1-2,4-7,10-12,23H,3,8-9,13H2,(H2,24,25,26);1H.
What are the key properties of 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 478.84 g/mol, XLogP of 5.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-bromo-1-benzothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44534564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).