6889520 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 16 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 31 32 33 33 33 34 34 34 3 4 12 16 16 27 30 33 31 34 11 14 15 13 17 14 18 15 35 36 22 13 15 14 19 18 20 21 25 37 23 38 24 39 26 40 24 41 42 27 43 28 29 44 30 45 32 46 31 32 47 48 49 50 51 52 53 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 11 -1 7 22 26 40 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 6.7889 6.5132 7.7395 5.8384 7.0531 9.0101 6.4783 4.666 4.666 8.0619 6.7889 6.4783 5.5321 5.5321 7.0619 7.0996 3.8 3.8 8.0512 2.9061 2.9061 7.7674 2 2 8.0529 8.0781 7.1024 7.4103 9.0566 7.7209 8.6994 9.3673 7.3638 9.9886 8.3719 8.3719 8.5521 2.9132 2.9132 8.1815 1.4643 1.4643 8.5551 6.9118 6.8036 9.4707 9.974 6.7744 7.5564 7.9531 9.8608 10.5953 10.1165 2.7442 4.5047 2.4335 3.0548 -4.3622 -4.7746 0.1842 1.9889 -0.0111 0.9889 -0.7663 1.7936 1.4889 0.4889 0.9889 3.6947 1.4889 0.4889 4.0021 2.0236 -0.0457 -0.9726 1.5097 0.4681 5.0021 -1.9231 5.3127 -2.6674 -2.1293 -3.6179 -3.8241 -3.0798 -5.3127 -4.9809 0.452 1.5258 3.6368 2.6435 -0.6657 -0.5111 1.8218 0.156 5.3656 5.9027 -2.5395 -1.6678 -3.2077 -5.5053 -5.902 -5.1201 -5.5875 -5.1087 -4.3742 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 2 2 7 7 8 8 9 9 12 12 13 16 17 17 18 19 20 21 23 25 26 26 28 29 30 31 16 27 14 15 13 17 14 18 13 15 14 19 18 20 21 25 23 24 24 27 28 29 30 32 31 32 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 840 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8006000000000000000000000000001624000003C6080000000000058B1FE00001E04180000000C0CC5DF06B3F7BE48140AA40336636470D38DAD213AB05D983C36FC988D6EE2E4F9DB94342E7CC813EAE82790C0100E20000100000040204000020000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-(3,4-dimethoxyphenyl)methyleneamino]-3-(2-thienylsulfonyl)pyrrolo[3,2-b]quinoxalin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-ylsulfonyl-2-pyrrolo[3,2-b]quinoxalinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(<I>E</I>)-(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-thiophen-2-ylsulfonyl-pyrrolo[3,2-b]quinoxalin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [3-(2-thienylsulfonyl)-1-[(E)-veratrylideneamino]pyrrolo[3,2-b]quinoxalin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19N5O4S2/c1-31-17-10-9-14(12-18(17)32-2)13-25-28-22(24)21(34(29,30)19-8-5-11-33-19)20-23(28)27-16-7-4-3-6-15(16)26-20/h3-13H,24H2,1-2H3/b25-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJXANODGAGQYSU-DHRITJCHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.08784645 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19N5O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=NN2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5=CC=CS5)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)/C=N/N2C(=C(C3=NC4=CC=CC=C4N=C32)S(=O)(=O)C5=CC=CS5)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.08784645 34 0 0 0 1 1 0 0 1 -1