59736729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 14 15 15 16 16 17 18 18 18 20 21 22 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32 33 34 34 35 26 35 22 32 23 33 19 9 12 10 13 15 19 40 21 48 49 10 14 16 14 17 19 13 22 23 36 20 21 17 37 38 20 24 26 39 25 27 28 25 41 42 29 30 43 31 44 34 45 32 46 33 47 50 51 35 52 53 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2.0689 11.6398 10.8308 5.4679 8.9942 8.9942 4.5961 2.8602 8.1282 8.1282 6.3282 9.8602 9.8602 7.2342 3.732 7.2342 6.3282 2.8718 5.4641 3.7359 2.8641 10.7263 10.7263 2.0038 2 2.8757 10.8308 11.6398 3.6869 11.8089 12.3089 12.3089 11.8089 3.3816 2.3816 7.2414 7.2414 5.7924 4.274 4.5937 1.4681 1.4619 10.37 11.7687 4.2758 12.0611 12.9255 2.3221 3.396 12.9255 12.0611 3.7479 2.0191 -2.6888 0.843 3.4308 -0.5879 0.4362 2.4362 0.9087 1.9021 0.9362 1.9362 0.9154 0.9362 1.9362 0.4016 0.4054 2.4709 1.957 -1.0979 0.4121 -0.5946 0.9021 0.4362 2.4362 -0.6013 0.3987 -2.0979 -0.5583 2.0295 -2.6826 -0.7662 2.7726 0.0998 3.6387 -3.6348 -3.6387 -0.2184 3.0908 2.2691 -0.9025 1.5287 -0.9133 0.7067 -0.9731 1.423 -2.4887 -1.3326 2.7078 2.21 2.2141 0.1646 4.2051 -4.135 -4.1417 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 5 5 6 6 9 9 10 11 11 12 15 15 16 18 18 21 22 23 24 26 27 28 29 30 31 34 26 35 22 32 23 33 9 12 10 13 10 14 16 14 17 13 20 21 17 20 24 25 27 28 25 29 30 31 34 32 33 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 743 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001224480003C6080000000000000B1FE00001E04100000000C0CA5DE02B0C5B2C81448AC03AD72D4048388A4273A30489839B67CD80E66FAE4B5BB9739A8E6D411F8E9C7DFD9A39E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-amino-5-(2-thienyl)phenyl]-2,3-bis(2-furyl)quinoxaline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-amino-5-thiophen-2-ylphenyl)-2,3-bis(2-furanyl)-6-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-amino-5-thiophen-2-ylphenyl)-2,3-bis(furan-2-yl)quinoxaline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-amino-5-thiophen-2-ylphenyl)-2,3-bis(furan-2-yl)quinoxaline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-azanyl-5-thiophen-2-yl-phenyl)-2,3-bis(furan-2-yl)quinoxaline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-amino-5-(2-thienyl)phenyl]-2,3-bis(2-furyl)quinoxaline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H18N4O3S/c28-18-9-7-16(24-6-3-13-35-24)14-20(18)31-27(32)17-8-10-19-21(15-17)30-26(23-5-2-12-34-23)25(29-19)22-4-1-11-33-22/h1-15H,28H2,(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LPDSQMIBYCHUAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.10996162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H18N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=COC(=C1)C2=NC3=C(C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N)N=C2C6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=COC(=C1)C2=NC3=C(C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N)N=C2C6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.10996162 35 0 0 0 0 0 0 0 1 -1