17178488 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 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 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 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 26 27 28 30 30 30 15 17 19 18 20 18 22 29 30 29 17 19 39 19 22 42 11 12 31 32 13 33 34 14 35 36 15 16 15 37 38 17 18 21 40 41 43 44 45 23 24 25 27 46 28 47 27 28 29 48 49 50 51 52 1 1 2 1 1 2 2 1 1 2 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 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 4.6783 6.2619 4.3211 5.9674 7.7619 12.7619 12.7619 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 12.2619 13.7619 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 13.7619 14.3819 13.7619 -1.6029 -2.5302 1.7014 1.1633 -3.3962 -3.3962 -1.6642 -0.7982 -1.6642 -0.2982 0.2018 -1.2982 -0.2982 -1.7982 -1.2982 0.0066 -0.7982 0.9571 -1.6642 2.6519 3.3962 -2.5302 -2.5302 -3.3962 -1.6642 -2.5302 -3.3962 -1.6642 -2.5302 -3.3962 0.2845 -0.4058 0.6768 0.6768 -1.1905 -1.8808 -2.2731 -2.2731 -0.2612 2.3599 3.1398 -1.1272 3.8103 3.8577 2.9822 -3.9332 -1.1272 -3.9332 -1.1272 -4.0162 -3.3962 -2.7762 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 2021.10.14 666 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380060000000000000000000000000012000000030600000000000004801C000001E04100000000C00A1D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998631886EC10368E9E798C8F08EC0000000000000008000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[(4-methoxycarbonylbenzoyl)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-methoxycarbonylphenyl)-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-methoxycarbonylbenzoyl)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-methoxycarbonylbenzoyl)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-methoxycarbonylphenyl)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-carbomethoxybenzoyl)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/C21H22N2O5S2/c1-3-28-20(26)16-14-6-4-5-7-15(14)30-18(16)23-21(29)22-17(24)12-8-10-13(11-9-12)19(25)27-2/h8-11H,3-7H2,1-2H3,(H2,22,23,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LITNIMQKPRWUML-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 2021.10.14 446.09701415 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22N2O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.5 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)C(=O)OC 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)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.09701415 30 0 0 0 0 0 0 0 1 -1