2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline

C24H25F2N3S — CID 22320524

IUPAC2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline
SMILESCCCCc1nc2cnc3ccccc3c2n1CCCCSc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3S/c1-2-3-10-23-28-21-16-27-20-9-5-4-8-18(20)24(21)29(23)13-6-7-14-30-22-12-11-17(25)15-19(22)26/h4-5,8-9,11-12,15-16H,2-3,6-7,10,13-14H2,1H3
InChIKeyVFQMMKFGETYMQG-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.78
Rot. Bonds9

About 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline

2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline (PubChem CID 22320524) has the molecular formula C24H25F2N3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline
PubChem CID22320524
Molecular FormulaC24H25F2N3S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline
SMILESCCCCc1nc2cnc3ccccc3c2n1CCCCSc1ccc(F)cc1F
InChIInChI=1S/C24H25F2N3S/c1-2-3-10-23-28-21-16-27-20-9-5-4-8-18(20)24(21)29(23)13-6-7-14-30-22-12-11-17(25)15-19(22)26/h4-5,8-9,11-12,15-16H,2-3,6-7,10,13-14H2,1H3
InChIKeyVFQMMKFGETYMQG-UHFFFAOYSA-N
XLogP6.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline?
The IUPAC name of 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline (CID 22320524) is 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline?
The canonical SMILES for 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline is CCCCc1nc2cnc3ccccc3c2n1CCCCSc1ccc(F)cc1F.
What is the InChIKey of 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline?
The InChIKey is VFQMMKFGETYMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3S/c1-2-3-10-23-28-21-16-27-20-9-5-4-8-18(20)24(21)29(23)13-6-7-14-30-22-12-11-17(25)15-19(22)26/h4-5,8-9,11-12,15-16H,2-3,6-7,10,13-14H2,1H3.
What are the key properties of 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline?
2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline has a molecular weight of 425.55 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[4-(2,4-difluorophenyl)sulfanylbutyl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 22320524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).