8484866 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 16 16 16 8 8 8 7 7 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 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 18 18 18 19 19 19 20 21 21 21 22 22 23 23 24 11 15 13 14 17 16 19 16 20 24 15 17 31 17 18 32 10 11 12 13 25 26 14 15 16 27 28 29 30 20 33 34 21 35 36 22 37 38 39 23 40 24 41 42 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 4.6783 2 6.2619 4.3211 5.9674 9.8497 6.2619 7.7619 3.732 2.866 3.732 4.6783 2 2.866 5.2619 4.9889 6.7619 8.2619 4.6318 9.2619 3.9639 9.8497 10.8007 10.8007 3.2646 2.4675 1.788 1.3894 2.4675 3.2646 6.5719 8.0719 7.6793 8.3695 5.1787 5.0143 4.4254 3.5498 3.5024 9.6581 11.3023 11.3023 -1.6314 -1.3267 -2.5587 1.6729 1.1348 -1.7497 -0.8267 -1.6927 -0.3267 0.1733 -1.3267 -0.0219 -0.3267 -1.8266 -0.8267 0.9286 -1.6927 -2.5587 2.6234 -2.5587 3.3677 -3.3677 -3.0587 -2.0587 0.6483 0.6483 0.256 -0.4343 -2.3016 -2.3016 -0.2897 -1.1557 -2.7708 -3.1693 2.3314 3.1113 3.7818 3.8292 2.9537 -3.9574 -3.4231 -1.6943 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 12 20 22 23 11 15 20 24 11 12 15 22 23 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000012240000024000000000000004801E000001E04100000000C04E5D806B38D82C004488C02A8D2C8008308806528190888918E4CC88E263AE4B5BB8719A8EEC01378E9E69811020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(2-furylmethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2-furanylmethylamino)-sulfanylidenemethyl]amino]-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,7-dihydro-4<I>H</I>-thieno[2,3-c]thiopyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furfurylthiocarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H18N2O3S3/c1-2-20-15(19)13-11-5-7-23-9-12(11)24-14(13)18-16(22)17-8-10-4-3-6-21-10/h3-4,6H,2,5,7-9H2,1H3,(H2,17,18,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCKASNLUPFHPGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.04795596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H18N2O3S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCSC2)NC(=S)NCC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCSC2)NC(=S)NCC3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.04795596 24 0 0 0 0 0 0 0 1 -1