17353743 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 16 16 8 8 8 8 8 7 7 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 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 31 31 31 15 17 19 18 20 18 26 29 22 30 31 17 19 40 19 22 43 11 12 32 33 13 34 35 14 36 37 15 16 15 38 39 17 18 21 41 42 44 45 46 23 24 25 27 47 28 48 27 28 49 50 30 51 52 53 54 55 56 57 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 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 45 46 47 48 49 50 51 52 53 54 55 56 57 4.6783 6.2619 4.3211 5.9674 12.2619 7.7619 14.2619 6.2619 7.7619 2 2.866 2 3.732 2.866 3.732 4.6783 5.2619 4.9889 6.7619 4.6318 3.9639 8.2619 9.2619 9.7619 9.7619 11.2619 10.7619 10.7619 12.7619 13.7619 15.2619 1.788 1.3894 3.2646 2.4675 1.3894 1.788 2.4675 3.2646 6.5719 5.1787 5.0143 8.0719 4.4254 3.5498 3.5024 9.4519 9.4519 11.0719 11.0719 12.1793 12.8695 14.3445 13.6542 15.2619 15.8819 15.2619 -1.1699 -2.0972 2.1344 1.5963 -2.0972 -2.9632 -3.8292 -0.3651 -1.2312 0.1349 0.6349 -0.8651 0.1349 -1.3651 -0.8651 0.4396 -0.3651 1.3901 -1.2312 3.0849 3.8292 -2.0972 -2.0972 -1.2312 -2.9632 -2.0972 -1.2312 -2.9632 -2.9632 -2.9632 -3.8292 0.7175 0.0272 1.1098 1.1098 -0.7575 -1.4478 -1.8401 -1.8401 0.1718 2.7929 3.5728 -0.6942 4.2433 4.2907 3.4152 -0.6942 -3.5002 -0.6942 -3.5002 -3.1753 -3.5738 -2.7512 -2.3526 -4.4492 -3.8292 -3.2092 8 8 8 8 8 8 8 8 8 8 8 1 1 13 13 16 23 23 24 25 26 26 15 17 15 16 17 24 25 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380060000000000000000000000000012000000030600000000000004801C000001E04100000000C04A1D802338F82C004088C0221D25800830880652819088811064CC88D263AE4B59B8639A8EEC1136AE9E798DCE2CEA0000000000000004000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[[[4-(2-methoxyethoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[4-(2-methoxyethoxy)phenyl]carbonylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[4-(2-methoxyethoxy)benzoyl]thiocarbamoylamino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26N2O5S2/c1-3-28-21(26)18-16-6-4-5-7-17(16)31-20(18)24-22(30)23-19(25)14-8-10-15(11-9-14)29-13-12-27-2/h8-11H,3-7,12-13H2,1-2H3,(H2,23,24,25,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LGXHCMCLZNLOGD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.12831428 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26N2O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=C(C=C3)OCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(=O)C3=CC=C(C=C3)OCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.12831428 31 0 0 0 0 0 0 0 1 -1