1067699 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 16 16 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 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 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 12 17 19 9 13 18 20 18 22 17 19 39 19 22 42 10 14 15 11 29 30 12 16 13 31 32 33 34 35 36 37 38 17 18 21 40 41 43 44 45 23 24 25 26 46 27 47 28 48 28 49 50 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 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 5.6783 7.2619 3 5.3211 6.9674 8.7619 7.2619 8.7619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 5.6318 4.9639 9.2619 10.2619 10.7619 10.7619 11.7619 11.7619 12.2619 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.1787 6.0143 9.0719 5.4254 4.5498 4.5024 10.4519 10.4519 12.0719 12.0719 12.8819 -1.6029 -2.5302 -1.2982 1.7014 1.1633 -3.3962 -0.7982 -1.6642 -0.2982 0.2018 -0.2982 -1.2982 -1.7982 -0.2982 0.5679 0.0066 -0.7982 0.9571 -1.6642 2.6519 3.3962 -2.5302 -2.5302 -1.6642 -3.3962 -1.6642 -3.3962 -2.5302 0.6768 0.6768 -2.2731 -2.2731 0.3219 -0.2982 -0.9182 0.8779 1.1048 0.2579 -0.2612 2.3599 3.1398 -1.1272 3.8103 3.8577 2.9822 -1.1272 -3.9332 -1.1272 -3.9332 -2.5302 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 16 23 23 24 25 26 27 12 17 12 16 17 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 607 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380060000000000000000000000000012000000034400000000000004801C000001E04100000000C44A1D802338982C004088C0221D25800830080650819088811004CC888263AE0B5998631886EC10368E9E798FC1ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[benzamido(sulfanylidene)methyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(benzoylcarbamothioylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 5,5-dimethyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(benzoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N2O4S2/c1-4-25-18(24)15-13-10-20(2,3)26-11-14(13)28-17(15)22-19(27)21-16(23)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H2,21,22,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JDASTVRHVYWPRX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.10209953 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=S)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=S)NC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 137 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 418.10209953 28 0 0 0 0 0 0 0 1 -1