1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine

C23H25Cl2N5OS — CID 142033055

About 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine

1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine (PubChem CID 142033055) has the molecular formula C23H25Cl2N5OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 142033055
• Molecular Formula: C23H25Cl2N5OS
• Molecular Weight: 490.46 g/mol
• Exact Mass: 489.12
• IUPAC Name: 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H25Cl2N5OS/c1-31-14-11-19-29-20-21(15-7-2-3-10-18(15)28-23(20)26)30(19)13-5-4-12-27-32-22-16(24)8-6-9-17(22)25/h2-3,6-10,27H,4-5,11-14H2,1H3,(H2,26,28)
• InChIKey: ITPVKNJNYCKQSM-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 77.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine (CID 142033055) is 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1c(Cl)cccc1Cl.

What is the InChIKey of 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?

The InChIKey is ITPVKNJNYCKQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5OS/c1-31-14-11-19-29-20-21(15-7-2-3-10-18(15)28-23(20)26)30(19)13-5-4-12-27-32-22-16(24)8-6-9-17(22)25/h2-3,6-10,27H,4-5,11-14H2,1H3,(H2,26,28).

What are the key properties of 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?

1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine has a molecular weight of 490.46 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 142033055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).