6869728 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 16 16 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 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 6 7 7 8 8 9 9 9 10 11 11 12 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 3 4 11 15 15 25 29 46 10 13 14 12 16 13 17 14 32 33 24 12 14 13 18 17 19 20 23 34 21 35 22 36 22 37 38 25 39 26 40 41 27 28 29 42 30 43 31 31 44 45 2 2 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 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 -1 6 24 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 6.7889 6.5132 7.7395 5.8384 7.0531 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 2 2 8.0529 7.7674 7.1024 8.0781 7.4103 9.0566 7.7209 9.3673 8.6994 8.3719 8.3719 8.5521 2.9132 2.9132 1.4643 1.4643 8.5551 8.1815 6.9118 6.8036 9.4707 9.974 8.892 7.2457 2.5636 4.3241 2.2529 2.8742 -4.5428 0.0036 1.8083 -0.1917 0.8083 -0.9469 1.6131 1.3083 0.3083 0.8083 3.5141 1.3083 0.3083 3.8215 1.843 -0.2263 1.3291 0.2875 4.8215 -1.1531 5.1321 -2.1037 -2.848 -2.3099 -3.7985 -3.2604 -4.0047 0.2714 1.3452 3.4562 2.4629 -0.8463 1.6412 -0.0246 5.185 -0.6917 5.7221 -2.7201 -1.8484 -3.3883 -4.594 -5.1321 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 6 6 7 7 8 8 11 11 12 15 16 16 17 18 19 20 21 23 26 26 27 28 29 30 15 25 13 14 12 16 13 17 12 14 13 18 17 19 20 23 21 22 22 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 776 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07BB0006000000000000000000000000001624000003C6080000000000058B1FE00001E04180800000C0CC5DF04B1F7BE48120AA40336636470D385AD213AB05D983C367C98886EE2E2D9D394740C7CC813E8D82790C0100E00000100000000200000020000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-[2-amino-3-(2-thienylsulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-(2-amino-3-thiophen-2-ylsulfonyl-1-pyrrolo[3,2-b]quinoxalinyl)iminomethyl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(<I>E</I>)-(2-amino-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-1-yl)iminomethyl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-(2-amino-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-1-yl)iminomethyl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-(2-azanyl-3-thiophen-2-ylsulfonyl-pyrrolo[3,2-b]quinoxalin-1-yl)iminomethyl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(E)-[2-amino-3-(2-thienylsulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H15N5O3S2/c22-20-19(31(28,29)17-9-4-10-30-17)18-21(25-16-8-2-1-7-15(16)24-18)26(20)23-12-13-5-3-6-14(27)11-13/h1-12,27H,22H2/b23-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RVOOLNVVFOCGTD-FSJBWODESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.06163170 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H15N5O3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)N=CC4=CC(=CC=C4)O)N)S(=O)(=O)C5=CC=CS5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C3C(=C(N(C3=N2)/N=C/C4=CC(=CC=C4)O)N)S(=O)(=O)C5=CC=CS5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.06163170 31 0 0 0 1 1 0 0 1 -1