1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

C28H34N6O4S — CID 11656870

About 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea (PubChem CID 11656870) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea.

Molecular Properties

• Compound Name: 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
• PubChem CID: 11656870
• Molecular Formula: C28H34N6O4S
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.24
• IUPAC Name: 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea
• SMILES: CC(c1cc2ccccc2s1)N(O)C(N)=O.CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C17H22N4O2.C11H12N2O2S/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19);2-7,15H,1H3,(H2,12,14)
• InChIKey: JWZNQYINMGOFMC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 152.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?

The IUPAC name of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea (CID 11656870) is 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea.

What is the SMILES notation for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?

The canonical SMILES for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea is CC(c1cc2ccccc2s1)N(O)C(N)=O.CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?

The InChIKey is JWZNQYINMGOFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C11H12N2O2S/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18;1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19);2-7,15H,1H3,(H2,12,14).

What are the key properties of 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea?

1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea has a molecular weight of 550.69 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol;1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea is sourced from PubChem (CID 11656870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).