2936641 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 16 16 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 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 12 17 19 8 13 18 20 18 17 19 41 19 21 44 9 10 29 11 30 31 15 16 32 12 14 13 33 34 17 18 35 36 37 38 39 40 23 42 43 22 45 46 24 25 47 48 49 26 50 27 51 28 52 28 53 54 1 1 2 1 1 1 1 2 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 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 3 9 10 29 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 6.4103 7.9939 3.732 6.0531 7.6995 7.9939 9.4939 3.732 4.5981 2.866 5.4641 5.4641 4.5981 6.4103 2 2.866 6.9939 6.721 8.4939 6.3638 9.9939 10.9939 5.696 11.4939 11.4939 12.4939 12.4939 12.9939 4.269 4.9966 4.1996 2.866 4.1996 4.9966 1.69 1.4631 2.31 3.486 2.866 2.246 8.3039 6.9107 6.7464 9.8039 9.4113 10.1016 6.1574 5.2819 5.2345 11.1839 11.1839 12.8039 12.8039 13.6139 -1.6029 -2.5302 -1.2982 1.7014 1.1633 -0.7982 -1.6642 -0.2982 0.2018 0.2018 -0.2982 -1.2982 -1.7982 0.0066 -0.2982 1.2018 -0.7982 0.9571 -1.6642 2.6519 -2.5302 -2.5302 3.3962 -1.6642 -3.3962 -1.6642 -3.3962 -2.5302 -0.6082 0.6768 0.6768 -0.4182 -2.2731 -2.2731 0.2388 -0.6082 -0.8351 1.2018 1.8218 1.2018 -0.2612 2.3599 3.1398 -1.1272 -2.7422 -3.1408 3.8103 3.8577 2.9822 -1.1272 -3.9332 -1.1272 -3.9332 -2.5302 8 8 3 8 8 8 8 8 8 8 8 8 1 1 8 11 11 14 22 22 24 25 26 27 12 17 10 12 14 17 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000012000000034400000000000004801C000001E04100000000D14E1D806338982C004088C0220D24800830080650819088891084CC888263AE0B5998631886EC00368E96798FC6ECE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(benzylcarbamothioylamino)-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(benzylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(benzylcarbamothioylamino)-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(phenylmethyl)carbamothioylamino]-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzylthiocarbamoylamino)-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N2O3S2/c1-4-25-20(24)18-15-10-16(13(2)3)26-12-17(15)28-19(18)23-21(27)22-11-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H2,22,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JVQGRIZIAZTRPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.13848504 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=S)NCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=S)NCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.13848504 28 1 0 1 0 0 0 0 1 -1