N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine

C25H18BrN3OS — CID 70166205

IUPACN-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine
SMILESCOc1ccccc1Sc1nc2cc3ccccc3cc2nc1Nc1ccc(Br)cc1
InChIInChI=1S/C25H18BrN3OS/c1-30-22-8-4-5-9-23(22)31-25-24(27-19-12-10-18(26)11-13-19)28-20-14-16-6-2-3-7-17(16)15-21(20)29-25/h2-15H,1H3,(H,27,28)
InChIKeyNGPBWWDJTBGBMX-UHFFFAOYSA-N
MW488.41 g/mol
LogP7.45
Rot. Bonds5

About N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine

N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine (PubChem CID 70166205) has the molecular formula C25H18BrN3OS and a molecular weight of 488.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine
PubChem CID70166205
Molecular FormulaC25H18BrN3OS
Molecular Weight488.41 g/mol
Exact Mass487.04
IUPAC NameN-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine
SMILESCOc1ccccc1Sc1nc2cc3ccccc3cc2nc1Nc1ccc(Br)cc1
InChIInChI=1S/C25H18BrN3OS/c1-30-22-8-4-5-9-23(22)31-25-24(27-19-12-10-18(26)11-13-19)28-20-14-16-6-2-3-7-17(16)15-21(20)29-25/h2-15H,1H3,(H,27,28)
InChIKeyNGPBWWDJTBGBMX-UHFFFAOYSA-N
XLogP7.45
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The IUPAC name of N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine (CID 70166205) is N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine.
What is the SMILES notation for N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The canonical SMILES for N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine is COc1ccccc1Sc1nc2cc3ccccc3cc2nc1Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
The InChIKey is NGPBWWDJTBGBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3OS/c1-30-22-8-4-5-9-23(22)31-25-24(27-19-12-10-18(26)11-13-19)28-20-14-16-6-2-3-7-17(16)15-21(20)29-25/h2-15H,1H3,(H,27,28).
What are the key properties of N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine?
N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine has a molecular weight of 488.41 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-(2-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine is sourced from PubChem (CID 70166205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).