46505413 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 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 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 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 40 40 40 20 19 24 33 37 33 36 38 12 13 14 15 16 20 17 18 22 19 20 23 24 30 61 15 41 42 17 43 44 18 45 46 47 48 19 21 49 50 51 52 53 24 54 55 56 57 58 25 26 27 59 28 60 29 62 29 63 33 31 32 34 64 35 65 36 66 36 67 39 68 69 40 70 71 72 73 74 75 76 77 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 1 1 1 16 8 19 21 49 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 10.5893 7.0692 9.1427 7.9632 9.6952 3.5823 11.4993 9.3292 12.6749 8.8292 7.5604 10.9115 12.4938 11.0926 9.917 8.3292 13.0816 11.6804 8.0202 9.6382 7.7414 13.2627 8.8292 8.1482 7.9632 9.6952 7.9632 9.6952 8.8292 6.5659 6.1591 5.9781 8.8292 5.1646 4.9836 4.5768 7.9632 2.9945 7.0972 2 10.7406 11.4688 12.3229 13.0511 10.6619 10.5786 10.0879 9.3598 8.6107 13.5123 13.5956 11.8513 11.1231 7.2274 7.3108 13.7643 13.6271 12.7611 7.4263 10.2322 7.8126 7.4263 10.2322 6.5236 6.2303 4.9124 4.6191 8.1753 8.5738 3.5518 2.8236 6.7872 6.5602 7.4072 1.9352 1.3834 2.0648 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 4.7216 -5.7397 4.6171 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 -5.2028 -6.0497 -6.2766 5.2337 4.5523 4.0005 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 2021.05.07 882 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 12 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-[4-[2-(4-ethoxyanilino)-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-ethoxyanilino)-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-ethoxyanilino)-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-ethoxyanilino)-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-ethoxyphenyl)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-phenetidino)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/C29H37N5O5S/c1-4-38-24-12-8-22(9-13-24)30-26(35)20-25-27(36)34(23-10-6-21(7-11-23)28(37)39-5-2)29(40)33(25)19-18-32-16-14-31(3)15-17-32/h6-13,25H,4-5,14-20H2,1-3H3,(H,30,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYFCJPFMNHPMPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.25154047 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H37N5O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 567.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=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 CCOC1=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 2021.05.07 567.25154047 40 1 0 1 0 0 0 0 1 -1