19686843 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 58 16 16 8 8 8 8 7 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 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 20 20 21 21 24 26 27 27 28 28 28 29 29 30 31 31 31 16 22 23 25 28 24 25 26 30 17 18 23 19 20 24 22 23 50 11 12 32 33 16 21 13 34 35 14 36 37 15 38 39 16 40 41 19 42 43 20 44 45 46 47 48 49 22 25 26 27 29 51 31 52 53 30 54 55 56 57 58 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 58 5.1408 6.729 4.7672 11.7204 6.4162 12.724 8.2247 10.2247 6.7204 3.4032 4.1881 2.4294 2 2.4384 3.4144 4.1931 8.729 8.7204 9.729 9.7204 5.1328 5.7204 7.2247 11.2247 5.4387 11.729 11.3268 5.0731 12.0733 12.9368 4.4016 3.886 3.1314 2.4263 1.8242 1.5133 1.5172 1.8346 2.4415 3.1482 3.901 8.1475 8.8397 8.825 8.1367 9.6244 10.3127 10.3019 9.6097 7.0277 10.721 5.6215 5.4532 12.0116 13.5045 4.861 3.9852 3.9422 -1.26 -2.1794 2.0424 -0.4225 1.5126 -2.2541 -1.3059 -1.296 -0.4474 0.6596 0.04 0.4322 -0.4709 -1.3697 -1.5874 -0.96 -2.1694 -0.4374 -2.1645 -0.4324 0.3494 -0.4524 -1.3109 -1.291 1.3015 -2.1545 -3.07 2.9945 -3.7355 -3.2312 3.7355 1.0485 1.2168 1.0522 0.5671 -0.0868 -0.8599 -1.5107 -1.9897 -2.1473 -1.9715 -2.3844 -2.7795 0.1737 -0.2283 -2.7756 -2.3736 -0.2175 0.1776 0.0911 -3.202 2.7052 3.4843 -4.3524 -3.4805 4.1518 4.1949 3.3191 8 8 8 8 8 8 8 8 8 8 1 1 6 6 11 11 21 26 27 29 16 22 26 30 16 21 22 27 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 671 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000002C000000060000000091E000001E04100000000C04E1D806338D83C004488C02A9D2D802830880652819088811CE4CC88E663AE4B5BF9719A8EEC613F8E9E798DFE28E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4<I>H</I>-cyclohepta[b]thiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3O4S2/c1-2-28-21(27)18-15-7-4-3-5-9-17(15)31-19(18)23-22(30)25-12-10-24(11-13-25)20(26)16-8-6-14-29-16/h6,8,14H,2-5,7,9-13H2,1H3,(H,23,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 POFPIVZVRYRQRX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.14429870 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C(=O)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=S)N3CCN(CC3)C(=O)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.14429870 31 0 0 0 0 0 0 0 1 -1