5770420 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 15 15 16 16 17 18 19 19 20 21 21 22 23 23 25 26 26 27 27 27 29 29 29 24 27 19 26 20 26 17 29 28 12 14 30 14 24 10 13 21 28 39 24 12 13 15 16 14 17 31 18 32 18 33 20 22 23 22 25 34 25 35 36 37 38 28 40 41 42 43 44 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 8.5574 2.8015 2.31 14.9339 6.6028 12.0621 10.2377 10.8772 6.2361 9.8566 12.5621 12.8711 11.5621 11.2531 13.2471 13.8866 14.2676 14.5895 3.6094 3.3041 5.2588 4.5868 3.9761 9.5348 4.9534 2 7.8854 6.9081 15.9128 12.0621 13.0487 14.0713 15.1954 4.7761 3.7868 5.37 1.4345 1.6878 6.4254 7.651 8.41 16.0394 16.5197 15.7862 0.3166 -1.8491 -0.3165 -1.6314 0.74 1.2291 0.8736 -1.0944 -0.9528 -0.8857 -0.3097 0.6414 -0.3097 0.6414 -1.0944 0.8736 -0.8857 0.1049 -1.27 -0.3178 -0.7412 -1.4817 0.4228 0.1049 0.2111 -1.261 -0.424 -0.2123 -1.4273 1.8491 -1.6818 1.4654 0.2362 -2.0721 1.0132 0.6702 -1.0068 -1.7967 -1.5432 -0.9979 -0.7545 -2.0342 -1.3007 -0.8204 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 10 11 11 11 12 13 15 16 17 19 19 20 21 21 23 12 14 14 24 10 13 24 12 13 15 16 14 17 18 18 20 22 23 22 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371C07BB8004000000000000000000000000001624000003C608000000000005801FE00001E04180000000C0C85DF03B3FEFEC99408AA032772740092DC2FE132B01D992036FC989D6EE2C4F9DBB4B42A6EDC1BCEE827B0D0B30E00400102000240000080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-yl)-2-[(8-methoxy-5<I>H</I>-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-[(8-methoxy-5H-[1,2,4]triazin[5,6-b]indol-3-yl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15N5O4S/c1-26-11-3-4-13-12(7-11)17-18(21-13)22-19(24-23-17)29-8-16(25)20-10-2-5-14-15(6-10)28-9-27-14/h2-7H,8-9H2,1H3,(H,20,25)(H,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SDHGBSYDYXYUND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.08447515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NC4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)NC3=C2N=NC(=N3)SCC(=O)NC4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.08447515 29 0 0 0 0 0 0 0 1 -1