24891967 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 54 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 15 15 15 17 17 18 18 19 19 20 20 21 22 22 22 24 24 25 25 25 26 26 27 27 28 28 28 29 30 31 32 32 32 16 22 14 19 25 23 31 14 15 16 10 13 33 11 16 23 24 44 11 14 12 13 17 18 19 34 35 20 36 21 37 38 39 21 40 41 23 42 43 26 27 45 46 47 29 48 30 49 29 30 31 50 51 32 52 53 54 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 45 46 47 48 49 50 51 52 53 54 7.3991 6.6498 9.6814 8.7316 11.084 7.0547 4.5274 5.7123 7.44 5.3364 5.0274 4.0274 3.7183 6.3518 8.0321 6.7328 3.3424 2.7029 8.704 2.3219 2 7.0864 7.7527 8.1063 10.3534 9.0852 7.7936 9.4388 9.7515 8.4598 10.105 9.7924 4.5274 8.5566 7.7976 3.5408 2.5182 8.1795 8.9385 1.9088 1.394 6.5401 6.7028 6.833 9.8942 10.77 10.8125 9.2791 7.1866 10.3584 8.266 9.2034 9.5985 10.3813 1.5488 5.0084 2.968 0.0574 -3.8754 3.2852 4.4094 2.0858 -1.0966 3.8216 2.8705 2.8705 3.8216 4.0538 3.4968 2.2945 2.0858 4.0538 2.7563 2.2945 3.2852 0.5989 -0.1468 -1.8424 2.2274 -1.6382 -2.7922 -3.3338 -2.3839 -3.5379 -4.0795 -5.0294 5.0294 3.8274 4.0708 1.4984 4.6457 2.4257 2.1823 1.8322 3.4164 0.8921 0.1118 -1.2232 1.8108 1.7682 2.644 -1.0493 -2.9188 -2.2574 -4.1268 -4.8355 -5.6183 -5.2232 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 10 11 12 12 13 17 18 20 24 24 26 27 28 28 14 16 10 13 11 16 11 14 12 13 17 18 20 21 21 26 27 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 752 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80040000000000000000000000000016000000030608000000000005801F400001E04100000000C0CE5DE06B3C0F3C99408A803A5727400829021671230099921B874D80A60FAC0DDF1952588609600D8C9C71889809E08000000000200001000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5<I>H</I>-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethanoylphenyl)-2-[[3-(2-methoxyethyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-acetylphenyl)-2-[[4-keto-3-(2-methoxyethyl)-5H-pyrimid[5,4-b]indol-2-yl]thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H22N4O4S/c1-14(28)15-7-9-16(10-8-15)24-19(29)13-32-23-26-20-17-5-3-4-6-18(17)25-21(20)22(30)27(23)11-12-31-2/h3-10,25H,11-13H2,1-2H3,(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BWPSVRGVIKDRCR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.13617637 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H22N4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C(=O)N2CCOC)NC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.13617637 32 0 0 0 0 0 0 0 1 -1