46505409 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 16 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 21 21 21 22 22 22 23 23 25 25 26 26 27 27 28 28 29 30 30 31 31 32 32 34 34 35 35 37 37 37 38 38 38 39 39 39 20 19 24 33 37 33 36 39 12 13 14 15 16 20 17 18 22 19 20 23 24 30 60 15 40 41 17 44 45 18 46 47 42 43 19 21 48 49 50 51 52 24 53 54 55 56 57 25 26 27 58 28 59 29 61 29 62 33 31 32 34 63 35 64 36 65 36 66 38 67 68 69 70 71 72 73 74 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 8 19 21 48 3 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 9.5948 6.0746 8.1482 6.9687 8.7007 2.5878 10.5048 8.3347 11.6804 7.8347 6.5659 9.917 11.4993 10.0981 8.9225 7.3347 12.0871 10.6858 7.0257 8.6437 6.7469 12.2682 7.8347 7.1537 6.9687 8.7007 6.9687 8.7007 7.8347 5.5714 5.1646 4.9836 7.8347 4.1701 3.989 3.5823 6.9687 6.1027 2 9.7461 10.4743 9.0934 8.3652 11.3284 12.0566 9.6674 9.5841 7.6162 12.5178 12.6011 10.8567 10.1286 6.2329 6.3162 12.7697 12.6326 11.7666 6.4318 9.2377 6.818 6.4318 9.2377 5.529 5.2357 3.9179 3.6246 7.1807 7.5793 5.7927 5.5657 6.4127 2.5016 1.6356 1.4984 0.5391 0.5391 3.6262 -4.2397 -4.2397 3.9126 3.3126 1.7991 4.9307 0.2603 4.3307 2.5036 3.2081 4.2262 2.6082 1.7991 4.0171 5.0352 0.8481 0.8481 2.6082 5.7397 -0.7397 3.5217 -1.2397 -1.2397 -2.2397 -2.2397 -2.7397 4.2262 3.3126 5.0352 -3.7397 3.2081 4.9307 4.0171 -5.2397 -5.7397 4.7216 1.9076 2.2318 3.2041 2.88 2.6121 2.9363 4.6722 3.8795 2.3516 3.5712 4.3638 5.6312 5.307 2.9549 2.1622 5.3753 6.2413 6.1041 -0.9297 -0.9297 4.8971 -2.5497 -2.5497 2.8111 5.6016 2.6417 5.4323 -5.8223 -5.132 -5.2028 -6.0497 -6.2766 5.086 5.2232 4.3572 3 8 8 8 8 8 8 8 8 8 8 8 8 16 23 23 25 26 27 28 30 30 31 32 34 35 21 25 26 27 28 29 29 31 32 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 866 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8004000000000000000000000000001600000003C6080000000000000014000001E04100000000C2CE1980633CE83C004008C0225D258008208002522080888018E6CC88C663AC4F5BB9631286CD513C8E9A7BDD9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[4-[2-(4-methoxyanilino)-2-oxo-ethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-thioxo-imidazolidin-1-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methyl-1-piperazinyl)ethyl]-5-oxo-2-sulfanylidene-1-imidazolidinyl]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[4-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxidanylidene-2-sulfanylidene-imidazolidin-1-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-keto-4-[2-keto-2-(p-anisidino)ethyl]-3-[2-(4-methylpiperazino)ethyl]-2-thioxo-imidazolidin-1-yl]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H35N5O5S/c1-4-38-27(36)20-5-9-22(10-6-20)33-26(35)24(19-25(34)29-21-7-11-23(37-3)12-8-21)32(28(33)39)18-17-31-15-13-30(2)14-16-31/h5-12,24H,4,13-19H2,1-3H3,(H,29,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QAUPKFUPKHEVIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.23589041 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H35N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(N(C2=S)CCN3CCN(CC3)C)CC(=O)NC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.23589041 39 1 0 1 0 0 0 0 1 -1