2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium — IUPAC name, SMILES, InChIKey & properties

Name: 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium

2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium (PubChem CID 161089281) has the molecular formula C67H60F3N12S3+3 and a molecular weight of 1189.51 g/mol. Its IUPAC name is 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium.

Molecular Properties

Compound Name	2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium
PubChem CID	161089281
Molecular Formula	C67H60F3N12S3+3
Molecular Weight	1189.51 g/mol
Exact Mass	1188.43
IUPAC Name	2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium
SMILES	Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C)nc3[n+](C)c2-c2sc3ccccc3c2C)c(C)c1.Cc1nc2nc3ccccc3nc2[n+](C)c1-c1sc2ccccc2c1C.[2H]C([2H])([2H])c1nc2nc(C)c(-c3sc4ccccc4c3C)[n+](C)c2nc1C
InChI	InChI=1S/C27H24F3N4S.C21H17N4S.C19H19N4S/c1-13-11-14(2)20(15(3)12-13)21-22(23-16(4)18-9-7-8-10-19(18)35-23)34(6)26-25(32-21)33-24(17(5)31-26)27(28,29)30;1-12-14-8-4-7-11-17(14)26-19(12)18-13(2)22-20-21(25(18)3)24-16-10-6-5-9-15(16)23-20;1-10-14-8-6-7-9-15(14)24-17(10)16-13(4)21-18-19(23(16)5)22-12(3)11(2)20-18/h7-12H,1-6H3;4-11H,1-3H3;6-9H,1-5H3/q3*+1/i;;2D3
InChIKey	AUQXFEUGSXYWCS-XMWNWILYSA-N
XLogP	15.42
TPSA	127.65 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.51
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium?

The IUPAC name of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium (CID 161089281) is 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium.

What is the SMILES notation for 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium?

The canonical SMILES for 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium is Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C)nc3[n+](C)c2-c2sc3ccccc3c2C)c(C)c1.Cc1nc2nc3ccccc3nc2[n+](C)c1-c1sc2ccccc2c1C.[2H]C([2H])([2H])c1nc2nc(C)c(-c3sc4ccccc4c3C)[n+](C)c2nc1C.

What is the InChIKey of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium?

The InChIKey is AUQXFEUGSXYWCS-XMWNWILYSA-N. The full InChI is InChI=1S/C27H24F3N4S.C21H17N4S.C19H19N4S/c1-13-11-14(2)20(15(3)12-13)21-22(23-16(4)18-9-7-8-10-19(18)35-23)34(6)26-25(32-21)33-24(17(5)31-26)27(28,29)30;1-12-14-8-4-7-11-17(14)26-19(12)18-13(2)22-20-21(25(18)3)24-16-10-6-5-9-15(16)23-20;1-10-14-8-6-7-9-15(14)24-17(10)16-13(4)21-18-19(23(16)5)22-12(3)11(2)20-18/h7-12H,1-6H3;4-11H,1-3H3;6-9H,1-5H3/q3*+1/i;;2D3.

What are the key properties of 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium?

Where does this data come from?

All data for 2,4-dimethyl-3-(3-methyl-1-benzothiophen-2-yl)pyrazino[2,3-b]quinoxalin-4-ium;1,7-dimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;1,3,7-trimethyl-2-(3-methyl-1-benzothiophen-2-yl)-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium is sourced from PubChem (CID 161089281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).