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

C17H19BrClN3OS — CID 44533431

IUPAC2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2cc(Br)cs2)[nH]c2ccccc12
InChIInChI=1S/C17H18BrN3OS.ClH/c18-12-8-13(23-11-12)10-19-6-3-7-20-17-9-16(22)14-4-1-2-5-15(14)21-17;/h1-2,4-5,8-9,11,19H,3,6-7,10H2,(H2,20,21,22);1H
InChIKeyZGVYSOHULNTCTC-UHFFFAOYSA-N
MW428.78 g/mol
LogP4.37
Rot. Bonds7

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

2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44533431) has the molecular formula C17H19BrClN3OS and a molecular weight of 428.78 g/mol. Its IUPAC name is 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44533431
Molecular FormulaC17H19BrClN3OS
Molecular Weight428.78 g/mol
Exact Mass427.01
IUPAC Name2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2cc(Br)cs2)[nH]c2ccccc12
InChIInChI=1S/C17H18BrN3OS.ClH/c18-12-8-13(23-11-12)10-19-6-3-7-20-17-9-16(22)14-4-1-2-5-15(14)21-17;/h1-2,4-5,8-9,11,19H,3,6-7,10H2,(H2,20,21,22);1H
InChIKeyZGVYSOHULNTCTC-UHFFFAOYSA-N
XLogP4.37
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.78
LogP ≤ 54.37
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-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44533431) is 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cl.O=c1cc(NCCCNCc2cc(Br)cs2)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is ZGVYSOHULNTCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3OS.ClH/c18-12-8-13(23-11-12)10-19-6-3-7-20-17-9-16(22)14-4-1-2-5-15(14)21-17;/h1-2,4-5,8-9,11,19H,3,6-7,10H2,(H2,20,21,22);1H.
What are the key properties of 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 428.78 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44533431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).