methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate

C23H20N2O3S — CID 19232965

IUPACmethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(c2cccs2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C23H20N2O3S/c1-14-8-9-15-10-11-18(22(26)20(15)24-14)21(19-7-4-12-29-19)25-17-6-3-5-16(13-17)23(27)28-2/h3-13,21,25-26H,1-2H3
InChIKeyPSUPAYQTTMGTFC-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.30
Rot. Bonds5

About methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate

methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate (PubChem CID 19232965) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
PubChem CID19232965
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Namemethyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(c2cccs2)c2ccc3ccc(C)nc3c2O)c1
InChIInChI=1S/C23H20N2O3S/c1-14-8-9-15-10-11-18(22(26)20(15)24-14)21(19-7-4-12-29-19)25-17-6-3-5-16(13-17)23(27)28-2/h3-13,21,25-26H,1-2H3
InChIKeyPSUPAYQTTMGTFC-UHFFFAOYSA-N
XLogP5.30
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[furan-2-yl-(8-hydroxy-2-methylquinolin-7-yl)methyl]amino]benzoate
CID 19232966
7-[(3-methylanilino)-thiophen-2-ylmethyl]quinolin-8-ol
CID 19232874
methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
CID 43774406
2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
CID 19233065
7-[(3,4-dimethoxyanilino)-pyridin-4-ylmethyl]-2-methylquinolin-8-ol
CID 19233281
7-[furan-2-yl-(4-methoxyanilino)methyl]-2-methylquinolin-8-ol
CID 19232894
methyl 3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoate
CID 43670294
7-[anilino-(2,4-dimethylphenyl)methyl]-2-methylquinolin-8-ol;2,2,2-trifluoroacetic acid
CID 53383539
butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
CID 19232971
2-methoxyethyl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-2-ylmethyl]amino]benzoate
CID 19233013
7-[anilino-(4-fluorophenyl)methyl]-2-methylquinolin-8-ol
CID 19233140
methyl 4-[2-(8-hydroxyquinolin-7-yl)-2-thiophen-2-ylethyl]benzoate
CID 58542834

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
The IUPAC name of methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate (CID 19232965) is methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate is COC(=O)c1cccc(NC(c2cccs2)c2ccc3ccc(C)nc3c2O)c1.
What is the InChIKey of methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
The InChIKey is PSUPAYQTTMGTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-14-8-9-15-10-11-18(22(26)20(15)24-14)21(19-7-4-12-29-19)25-17-6-3-5-16(13-17)23(27)28-2/h3-13,21,25-26H,1-2H3.
What are the key properties of methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate has a molecular weight of 404.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(8-hydroxy-2-methylquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate is sourced from PubChem (CID 19232965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).