2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride

C18H22BrCl2N3OS — CID 91800829

IUPAC2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCc1cc(Br)sc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C18H20BrN3OS.2ClH/c1-12-9-17(19)24-16(12)11-20-7-4-8-21-18-10-15(23)13-5-2-3-6-14(13)22-18;;/h2-3,5-6,9-10,20H,4,7-8,11H2,1H3,(H2,21,22,23);2*1H
InChIKeyPZKCVSIGWVRSIJ-UHFFFAOYSA-N
MW479.27 g/mol
LogP5.10
Rot. Bonds7

About 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride

2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (PubChem CID 91800829) has the molecular formula C18H22BrCl2N3OS and a molecular weight of 479.27 g/mol. Its IUPAC name is 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
PubChem CID91800829
Molecular FormulaC18H22BrCl2N3OS
Molecular Weight479.27 g/mol
Exact Mass477.00
IUPAC Name2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride
SMILESCc1cc(Br)sc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl
InChIInChI=1S/C18H20BrN3OS.2ClH/c1-12-9-17(19)24-16(12)11-20-7-4-8-21-18-10-15(23)13-5-2-3-6-14(13)22-18;;/h2-3,5-6,9-10,20H,4,7-8,11H2,1H3,(H2,21,22,23);2*1H
InChIKeyPZKCVSIGWVRSIJ-UHFFFAOYSA-N
XLogP5.10
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.27
LogP ≤ 55.10
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-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The IUPAC name of 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride (CID 91800829) is 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride.
What is the SMILES notation for 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The canonical SMILES for 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride is Cc1cc(Br)sc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl.
What is the InChIKey of 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
The InChIKey is PZKCVSIGWVRSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS.2ClH/c1-12-9-17(19)24-16(12)11-20-7-4-8-21-18-10-15(23)13-5-2-3-6-14(13)22-18;;/h2-3,5-6,9-10,20H,4,7-8,11H2,1H3,(H2,21,22,23);2*1H.
What are the key properties of 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride?
2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride has a molecular weight of 479.27 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromo-3-methylthiophen-2-yl)methylamino]propylamino]-1H-quinolin-4-one;dihydrochloride is sourced from PubChem (CID 91800829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).