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

C19H22BrClN4O2S — CID 44528558

IUPAC2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(/C=N/O)c1Br.Cl
InChIInChI=1S/C19H21BrN4O2S.ClH/c1-12-16(27-17(11-23-26)19(12)20)10-21-7-4-8-22-18-9-15(25)13-5-2-3-6-14(13)24-18;/h2-3,5-6,9,11,21,26H,4,7-8,10H2,1H3,(H2,22,24,25);1H/b23-11+;
InChIKeyJTGBDMYNTCQZBR-YDLOHEMZSA-N
MW485.84 g/mol
LogP4.48
Rot. Bonds8

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

2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (PubChem CID 44528558) has the molecular formula C19H22BrClN4O2S and a molecular weight of 485.84 g/mol. Its IUPAC name is 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
PubChem CID44528558
Molecular FormulaC19H22BrClN4O2S
Molecular Weight485.84 g/mol
Exact Mass484.03
IUPAC Name2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride
SMILESCc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(/C=N/O)c1Br.Cl
InChIInChI=1S/C19H21BrN4O2S.ClH/c1-12-16(27-17(11-23-26)19(12)20)10-21-7-4-8-22-18-9-15(25)13-5-2-3-6-14(13)24-18;/h2-3,5-6,9,11,21,26H,4,7-8,10H2,1H3,(H2,22,24,25);1H/b23-11+;
InChIKeyJTGBDMYNTCQZBR-YDLOHEMZSA-N
XLogP4.48
TPSA89.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.84
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The IUPAC name of 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride (CID 44528558) is 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is Cc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(/C=N/O)c1Br.Cl.
What is the InChIKey of 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
The InChIKey is JTGBDMYNTCQZBR-YDLOHEMZSA-N. The full InChI is InChI=1S/C19H21BrN4O2S.ClH/c1-12-16(27-17(11-23-26)19(12)20)10-21-7-4-8-22-18-9-15(25)13-5-2-3-6-14(13)24-18;/h2-3,5-6,9,11,21,26H,4,7-8,10H2,1H3,(H2,22,24,25);1H/b23-11+;.
What are the key properties of 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride?
2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride has a molecular weight of 485.84 g/mol, XLogP of 4.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-bromo-5-[(E)-hydroxyiminomethyl]-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one;hydrochloride is sourced from PubChem (CID 44528558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).