butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

C94H95F4N13O9S2 — CID 157439493

IUPACbutyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
SMILESCC(C)CSC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.CCCCOC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.CCCSC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.C[C@H]1COCCN1c1nc2cc(C(N)=O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O3.C25H26FN3O2S.C24H24FN3O2S.C20H19FN4O2/c1-5-6-11-31-25(30)16-7-9-19-20(13-16)28-24(29(4)15(2)3)23(27-19)22-14-17-12-18(26)8-10-21(17)32-22;1-14(2)13-32-25(30)16-6-8-19-20(11-16)28-24(29(5)15(3)4)23(27-19)22-12-17-10-18(26)7-9-21(17)31-22;1-5-10-31-24(29)15-6-8-18-19(12-15)27-23(28(4)14(2)3)22(26-18)21-13-16-11-17(25)7-9-20(16)30-21;1-12-11-27-9-8-25(12)20-18(13-2-5-15(21)6-3-13)23-16-7-4-14(19(22)26)10-17(16)24-20/h7-10,12-15H,5-6,11H2,1-4H3;6-12,14-15H,13H2,1-5H3;6-9,11-14H,5,10H2,1-4H3;2-7,10,12H,8-9,11H2,1H3,(H2,22,26)/t;;;12-/m...0/s1
InChIKeyBRMOPWNSJXTGSL-MTINXTFISA-N
MW1691.00 g/mol
LogP21.61
Rot. Bonds22

About butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate

butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (PubChem CID 157439493) has the molecular formula C94H95F4N13O9S2 and a molecular weight of 1691.00 g/mol. Its IUPAC name is butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.

Molecular Properties

Compound Namebutyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
PubChem CID157439493
Molecular FormulaC94H95F4N13O9S2
Molecular Weight1691.00 g/mol
Exact Mass1689.68
IUPAC Namebutyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate
SMILESCC(C)CSC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.CCCCOC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.CCCSC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.C[C@H]1COCCN1c1nc2cc(C(N)=O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN3O3.C25H26FN3O2S.C24H24FN3O2S.C20H19FN4O2/c1-5-6-11-31-25(30)16-7-9-19-20(13-16)28-24(29(4)15(2)3)23(27-19)22-14-17-12-18(26)8-10-21(17)32-22;1-14(2)13-32-25(30)16-6-8-19-20(11-16)28-24(29(5)15(3)4)23(27-19)22-12-17-10-18(26)7-9-21(17)31-22;1-5-10-31-24(29)15-6-8-18-19(12-15)27-23(28(4)14(2)3)22(26-18)21-13-16-11-17(25)7-9-20(16)30-21;1-12-11-27-9-8-25(12)20-18(13-2-5-15(21)6-3-13)23-16-7-4-14(19(22)26)10-17(16)24-20/h7-10,12-15H,5-6,11H2,1-4H3;6-12,14-15H,13H2,1-5H3;6-9,11-14H,5,10H2,1-4H3;2-7,10,12H,8-9,11H2,1H3,(H2,22,26)/t;;;12-/m...0/s1
InChIKeyBRMOPWNSJXTGSL-MTINXTFISA-N
XLogP21.61
TPSA268.26 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001691.00
LogP ≤ 521.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The IUPAC name of butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate (CID 157439493) is butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate.
What is the SMILES notation for butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The canonical SMILES for butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is CC(C)CSC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.CCCCOC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.CCCSC(=O)c1ccc2nc(-c3cc4cc(F)ccc4o3)c(N(C)C(C)C)nc2c1.C[C@H]1COCCN1c1nc2cc(C(N)=O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
The InChIKey is BRMOPWNSJXTGSL-MTINXTFISA-N. The full InChI is InChI=1S/C25H26FN3O3.C25H26FN3O2S.C24H24FN3O2S.C20H19FN4O2/c1-5-6-11-31-25(30)16-7-9-19-20(13-16)28-24(29(4)15(2)3)23(27-19)22-14-17-12-18(26)8-10-21(17)32-22;1-14(2)13-32-25(30)16-6-8-19-20(11-16)28-24(29(5)15(3)4)23(27-19)22-12-17-10-18(26)7-9-21(17)31-22;1-5-10-31-24(29)15-6-8-18-19(12-15)27-23(28(4)14(2)3)22(26-18)21-13-16-11-17(25)7-9-20(16)30-21;1-12-11-27-9-8-25(12)20-18(13-2-5-15(21)6-3-13)23-16-7-4-14(19(22)26)10-17(16)24-20/h7-10,12-15H,5-6,11H2,1-4H3;6-12,14-15H,13H2,1-5H3;6-9,11-14H,5,10H2,1-4H3;2-7,10,12H,8-9,11H2,1H3,(H2,22,26)/t;;;12-/m...0/s1.
What are the key properties of butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate?
butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate has a molecular weight of 1691.00 g/mol, XLogP of 21.61, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;2-(4-fluorophenyl)-3-[(3S)-3-methylmorpholin-4-yl]quinoxaline-6-carboxamide;S-(2-methylpropyl) 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate;S-propyl 2-(5-fluoro-1-benzofuran-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carbothioate is sourced from PubChem (CID 157439493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).