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

C19H23BrClN3OS — CID 44535203

IUPAC2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1sc(C)c(CNCCCNc2cc(=O)c3ccccc3[nH]2)c1Br.Cl
InChIInChI=1S/C19H22BrN3OS.ClH/c1-12-15(19(20)13(2)25-12)11-21-8-5-9-22-18-10-17(24)14-6-3-4-7-16(14)23-18;/h3-4,6-7,10,21H,5,8-9,11H2,1-2H3,(H2,22,23,24);1H
InChIKeyBFNHYTKRTCCSGS-UHFFFAOYSA-N
MW456.84 g/mol
LogP4.98
Rot. Bonds7

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

2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44535203) has the molecular formula C19H23BrClN3OS and a molecular weight of 456.84 g/mol. Its IUPAC name is 2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44535203
Molecular FormulaC19H23BrClN3OS
Molecular Weight456.84 g/mol
Exact Mass455.04
IUPAC Name2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1sc(C)c(CNCCCNc2cc(=O)c3ccccc3[nH]2)c1Br.Cl
InChIInChI=1S/C19H22BrN3OS.ClH/c1-12-15(19(20)13(2)25-12)11-21-8-5-9-22-18-10-17(24)14-6-3-4-7-16(14)23-18;/h3-4,6-7,10,21H,5,8-9,11H2,1-2H3,(H2,22,23,24);1H
InChIKeyBFNHYTKRTCCSGS-UHFFFAOYSA-N
XLogP4.98
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.84
LogP ≤ 54.98
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-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44535203) is 2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cc1sc(C)c(CNCCCNc2cc(=O)c3ccccc3[nH]2)c1Br.Cl.
What is the InChIKey of 2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is BFNHYTKRTCCSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OS.ClH/c1-12-15(19(20)13(2)25-12)11-21-8-5-9-22-18-10-17(24)14-6-3-4-7-16(14)23-18;/h3-4,6-7,10,21H,5,8-9,11H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[(4-bromo-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 456.84 g/mol, XLogP of 4.98, 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-2,5-dimethylthiophen-3-yl)methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44535203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).