2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

C24H31BrClN3OS — CID 44535478

IUPAC2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCCC/C=C/c1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(CC)c1Br.Cl
InChIInChI=1S/C24H30BrN3OS.ClH/c1-3-5-6-11-18-22(30-21(4-2)24(18)25)16-26-13-9-14-27-23-15-20(29)17-10-7-8-12-19(17)28-23;/h6-8,10-12,15,26H,3-5,9,13-14,16H2,1-2H3,(H2,27,28,29);1H/b11-6+;
InChIKeyWIYDGHGTJWBFMG-ICSBZGNSSA-N
MW524.96 g/mol
LogP6.74
Rot. Bonds11

About 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride

2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44535478) has the molecular formula C24H31BrClN3OS and a molecular weight of 524.96 g/mol. Its IUPAC name is 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44535478
Molecular FormulaC24H31BrClN3OS
Molecular Weight524.96 g/mol
Exact Mass523.11
IUPAC Name2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCCC/C=C/c1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(CC)c1Br.Cl
InChIInChI=1S/C24H30BrN3OS.ClH/c1-3-5-6-11-18-22(30-21(4-2)24(18)25)16-26-13-9-14-27-23-15-20(29)17-10-7-8-12-19(17)28-23;/h6-8,10-12,15,26H,3-5,9,13-14,16H2,1-2H3,(H2,27,28,29);1H/b11-6+;
InChIKeyWIYDGHGTJWBFMG-ICSBZGNSSA-N
XLogP6.74
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 56.74
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-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44535478) is 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is CCC/C=C/c1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(CC)c1Br.Cl.
What is the InChIKey of 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is WIYDGHGTJWBFMG-ICSBZGNSSA-N. The full InChI is InChI=1S/C24H30BrN3OS.ClH/c1-3-5-6-11-18-22(30-21(4-2)24(18)25)16-26-13-9-14-27-23-15-20(29)17-10-7-8-12-19(17)28-23;/h6-8,10-12,15,26H,3-5,9,13-14,16H2,1-2H3,(H2,27,28,29);1H/b11-6+;.
What are the key properties of 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 524.96 g/mol, XLogP of 6.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-bromo-5-ethyl-3-[(E)-pent-1-enyl]thiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44535478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).