2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C17H17Br3ClN3OS — CID 44533803

IUPAC2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2sc(Br)c(Br)c2Br)[nH]c2ccccc12
InChIInChI=1S/C17H16Br3N3OS.ClH/c18-15-13(25-17(20)16(15)19)9-21-6-3-7-22-14-8-12(24)10-4-1-2-5-11(10)23-14;/h1-2,4-5,8,21H,3,6-7,9H2,(H2,22,23,24);1H
InChIKeyDQXVQQPHJIHGSJ-UHFFFAOYSA-N
MW586.58 g/mol
LogP5.89
Rot. Bonds7

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

2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44533803) has the molecular formula C17H17Br3ClN3OS and a molecular weight of 586.58 g/mol. Its IUPAC name is 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44533803
Molecular FormulaC17H17Br3ClN3OS
Molecular Weight586.58 g/mol
Exact Mass582.83
IUPAC Name2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCl.O=c1cc(NCCCNCc2sc(Br)c(Br)c2Br)[nH]c2ccccc12
InChIInChI=1S/C17H16Br3N3OS.ClH/c18-15-13(25-17(20)16(15)19)9-21-6-3-7-22-14-8-12(24)10-4-1-2-5-11(10)23-14;/h1-2,4-5,8,21H,3,6-7,9H2,(H2,22,23,24);1H
InChIKeyDQXVQQPHJIHGSJ-UHFFFAOYSA-N
XLogP5.89
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 55.89
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-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44533803) is 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cl.O=c1cc(NCCCNCc2sc(Br)c(Br)c2Br)[nH]c2ccccc12.
What is the InChIKey of 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is DQXVQQPHJIHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br3N3OS.ClH/c18-15-13(25-17(20)16(15)19)9-21-6-3-7-22-14-8-12(24)10-4-1-2-5-11(10)23-14;/h1-2,4-5,8,21H,3,6-7,9H2,(H2,22,23,24);1H.
What are the key properties of 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 586.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,4,5-tribromothiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44533803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).