2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol

C23H20N2O2S — CID 69010828

IUPAC2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol
SMILESOCc1cc(NCc2ccccc2Sc2ccc3cccnc3c2)ccc1O
InChIInChI=1S/C23H20N2O2S/c26-15-18-12-19(8-10-22(18)27)25-14-17-4-1-2-6-23(17)28-20-9-7-16-5-3-11-24-21(16)13-20/h1-13,25-27H,14-15H2
InChIKeyVSXHHDMUAZYMGM-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.20
Rot. Bonds6

About 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol

2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol (PubChem CID 69010828) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol
PubChem CID69010828
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol
SMILESOCc1cc(NCc2ccccc2Sc2ccc3cccnc3c2)ccc1O
InChIInChI=1S/C23H20N2O2S/c26-15-18-12-19(8-10-22(18)27)25-14-17-4-1-2-6-23(17)28-20-9-7-16-5-3-11-24-21(16)13-20/h1-13,25-27H,14-15H2
InChIKeyVSXHHDMUAZYMGM-UHFFFAOYSA-N
XLogP5.20
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol (CID 69010828) is 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol.
What is the SMILES notation for 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol is OCc1cc(NCc2ccccc2Sc2ccc3cccnc3c2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol?
The InChIKey is VSXHHDMUAZYMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c26-15-18-12-19(8-10-22(18)27)25-14-17-4-1-2-6-23(17)28-20-9-7-16-5-3-11-24-21(16)13-20/h1-13,25-27H,14-15H2.
What are the key properties of 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol?
2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol has a molecular weight of 388.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol is sourced from PubChem (CID 69010828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).