2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate

C25H24N2O4S — CID 19233065

IUPAC2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
SMILESCCOCCOC(=O)c1ccc(NC(c2cccs2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C25H24N2O4S/c1-2-30-14-15-31-25(29)18-7-10-19(11-8-18)27-23(21-6-4-16-32-21)20-12-9-17-5-3-13-26-22(17)24(20)28/h3-13,16,23,27-28H,2,14-15H2,1H3
InChIKeyTXTWNDACUPIRTH-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.40
Rot. Bonds9

About 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate

2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate (PubChem CID 19233065) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
PubChem CID19233065
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate
SMILESCCOCCOC(=O)c1ccc(NC(c2cccs2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C25H24N2O4S/c1-2-30-14-15-31-25(29)18-7-10-19(11-8-18)27-23(21-6-4-16-32-21)20-12-9-17-5-3-13-26-22(17)24(20)28/h3-13,16,23,27-28H,2,14-15H2,1H3
InChIKeyTXTWNDACUPIRTH-UHFFFAOYSA-N
XLogP5.40
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 3-[[furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]amino]benzoate
CID 19233094
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
ethyl 4-[[(8-hydroxyquinolin-7-yl)-(4-nitrophenyl)methyl]amino]benzoate
CID 67126854
7-[(3-methylanilino)-thiophen-2-ylmethyl]quinolin-8-ol
CID 19232874
methyl 4-[2-(8-hydroxyquinolin-7-yl)-2-thiophen-2-ylethyl]benzoate
CID 58542834
propan-2-yl 4-[[furan-2-yl-(8-hydroxyquinolin-7-yl)methyl]amino]benzoate
CID 19233038
2-methoxyethyl 4-[[(8-hydroxy-2-methylquinolin-7-yl)-pyridin-2-ylmethyl]amino]benzoate
CID 19233013
butyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-4-ylmethyl]amino]benzoate
CID 19232971
7-[(4-ethoxyanilino)-pyridin-4-ylmethyl]quinolin-8-ol
CID 16644263
N-[(R)-(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]-3-phenylpropanamide
CID 1084516
7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
CID 3625041
7-[(S)-(4-ethoxyanilino)-pyridin-2-ylmethyl]quinolin-8-ol
CID 1185890

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
The IUPAC name of 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate (CID 19233065) is 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate.
What is the SMILES notation for 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
The canonical SMILES for 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate is CCOCCOC(=O)c1ccc(NC(c2cccs2)c2ccc3cccnc3c2O)cc1.
What is the InChIKey of 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
The InChIKey is TXTWNDACUPIRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-2-30-14-15-31-25(29)18-7-10-19(11-8-18)27-23(21-6-4-16-32-21)20-12-9-17-5-3-13-26-22(17)24(20)28/h3-13,16,23,27-28H,2,14-15H2,1H3.
What are the key properties of 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate?
2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate has a molecular weight of 448.54 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 4-[[(8-hydroxyquinolin-7-yl)-thiophen-2-ylmethyl]amino]benzoate is sourced from PubChem (CID 19233065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).