46505471 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 75 76 77 78 79 80 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 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 1 1 1 1 2 3 4 4 5 5 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 40 40 40 41 41 41 20 19 24 33 37 36 38 33 12 13 14 15 16 20 17 18 22 19 20 23 24 30 62 15 42 43 17 44 45 18 46 47 48 49 19 21 50 51 52 53 54 24 55 56 57 58 59 25 26 27 60 28 61 29 63 29 64 33 31 32 34 65 35 66 36 67 36 68 40 69 70 39 71 72 41 73 74 75 76 77 78 79 80 2 2 2 1 1 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 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 1 1 1 1 1 1 16 8 19 21 50 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 75 76 77 78 79 80 11.1771 7.6569 9.7305 8.551 4.1701 10.283 12.0871 9.917 13.2627 9.417 8.1482 11.4993 13.0816 11.6804 10.5048 8.917 13.6694 12.2682 8.608 10.226 8.3292 13.8505 9.417 8.736 8.551 10.283 8.551 10.283 9.417 7.1537 6.7469 6.5659 9.417 5.7524 5.5714 5.1646 8.551 3.5823 2.5878 7.685 2 11.3284 12.0566 12.9107 13.6389 11.2497 11.1664 10.6757 9.9476 9.1985 14.1001 14.1834 12.4391 11.7109 7.8152 7.8985 14.3521 14.2149 13.3489 8.014 10.82 8.4004 8.014 10.82 7.1114 6.818 5.5002 5.2069 8.763 9.1616 4.1396 3.4114 2.0305 2.7587 7.375 7.148 7.995 2.5016 1.6356 1.4984 0.5391 0.5391 3.6262 -4.2397 3.9126 -4.2397 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 4.7216 4.6171 -5.7397 5.4261 1.9076 2.2318 2.6121 2.9363 4.6722 3.8795 3.2041 2.88 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 4.9934 5.3176 4.3453 4.0211 -5.2028 -6.0497 -6.2766 5.7905 5.9277 5.0617 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 2021.05.07 898 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8004000000000000000000000000001600000003C6080000000000000014000001E04100000000C2CE1980633CE83C004008C0225D258008208002522080888018E6CC88C663AC4F5BB963928ECD513C8E9A7BDD9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-thioxo-imidazolidin-1-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[2-(4-methyl-1-piperazinyl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-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-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-4-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxidanylidene-4-[2-oxidanylidene-2-[(4-propoxyphenyl)amino]ethyl]-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-(4-propoxyanilino)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/C30H39N5O5S/c1-4-20-40-25-12-8-23(9-13-25)31-27(36)21-26-28(37)35(24-10-6-22(7-11-24)29(38)39-5-2)30(41)34(26)19-18-33-16-14-32(3)15-17-33/h6-13,26H,4-5,14-21H2,1-3H3,(H,31,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYXDYYCBDLQFHY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.26719054 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H39N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCN(CC3)C)C4=CC=C(C=C4)C(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C(=S)N2CCN3CCN(CC3)C)C4=CC=C(C=C4)C(=O)OCC 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 2021.05.07 581.26719054 41 1 0 1 0 0 0 0 1 -1