3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol

C17H24N2O2S — CID 175999829

IUPAC3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol
SMILESCOc1cc2cccnc2cc1OCCCN(C)CCCS
InChIInChI=1S/C17H24N2O2S/c1-19(9-5-11-22)8-4-10-21-17-13-15-14(6-3-7-18-15)12-16(17)20-2/h3,6-7,12-13,22H,4-5,8-11H2,1-2H3
InChIKeyXUOJAMOIMHYZSA-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.26
Rot. Bonds9

About 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol

3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol (PubChem CID 175999829) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol
PubChem CID175999829
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol
SMILESCOc1cc2cccnc2cc1OCCCN(C)CCCS
InChIInChI=1S/C17H24N2O2S/c1-19(9-5-11-22)8-4-10-21-17-13-15-14(6-3-7-18-15)12-16(17)20-2/h3,6-7,12-13,22H,4-5,8-11H2,1-2H3
InChIKeyXUOJAMOIMHYZSA-UHFFFAOYSA-N
XLogP3.26
TPSA34.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol?
The IUPAC name of 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol (CID 175999829) is 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol.
What is the SMILES notation for 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol?
The canonical SMILES for 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol is COc1cc2cccnc2cc1OCCCN(C)CCCS.
What is the InChIKey of 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol?
The InChIKey is XUOJAMOIMHYZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-19(9-5-11-22)8-4-10-21-17-13-15-14(6-3-7-18-15)12-16(17)20-2/h3,6-7,12-13,22H,4-5,8-11H2,1-2H3.
What are the key properties of 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol?
3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol has a molecular weight of 320.46 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-methoxyquinolin-7-yl)oxypropyl-methylamino]propane-1-thiol is sourced from PubChem (CID 175999829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).