3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine

C24H17FN4S — CID 70163904

IUPAC3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine
SMILESNc1cccc(Sc2nc3cc4ccccc4cc3nc2Nc2cccc(F)c2)c1
InChIInChI=1S/C24H17FN4S/c25-17-7-3-9-19(13-17)27-23-24(30-20-10-4-8-18(26)14-20)29-22-12-16-6-2-1-5-15(16)11-21(22)28-23/h1-14H,26H2,(H,27,28)
InChIKeyUQYBPALIFAWMKE-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.40
Rot. Bonds4

About 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine

3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine (PubChem CID 70163904) has the molecular formula C24H17FN4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine
PubChem CID70163904
Molecular FormulaC24H17FN4S
Molecular Weight412.49 g/mol
Exact Mass412.12
IUPAC Name3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine
SMILESNc1cccc(Sc2nc3cc4ccccc4cc3nc2Nc2cccc(F)c2)c1
InChIInChI=1S/C24H17FN4S/c25-17-7-3-9-19(13-17)27-23-24(30-20-10-4-8-18(26)14-20)29-22-12-16-6-2-1-5-15(16)11-21(22)28-23/h1-14H,26H2,(H,27,28)
InChIKeyUQYBPALIFAWMKE-UHFFFAOYSA-N
XLogP6.40
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine?
The IUPAC name of 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine (CID 70163904) is 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine.
What is the SMILES notation for 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine?
The canonical SMILES for 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine is Nc1cccc(Sc2nc3cc4ccccc4cc3nc2Nc2cccc(F)c2)c1.
What is the InChIKey of 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine?
The InChIKey is UQYBPALIFAWMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4S/c25-17-7-3-9-19(13-17)27-23-24(30-20-10-4-8-18(26)14-20)29-22-12-16-6-2-1-5-15(16)11-21(22)28-23/h1-14H,26H2,(H,27,28).
What are the key properties of 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine?
3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine has a molecular weight of 412.49 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfanyl-N-(3-fluorophenyl)benzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70163904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).