19686835 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 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 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 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 17 18 18 19 19 20 21 21 22 22 22 23 23 23 25 25 26 27 27 27 16 20 14 15 17 26 24 27 24 10 11 14 12 13 15 14 16 36 12 28 29 13 30 31 32 33 34 35 17 18 21 19 24 20 22 23 25 37 38 39 40 41 42 43 26 44 45 46 47 48 1 1 2 2 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 2 2 1 1 2 1 1 1 1 1 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 6.2633 7.1863 5.4543 7.2908 2.9511 3.4863 6.3203 6.3203 5.4543 5.4543 7.1863 5.4543 7.1863 6.3203 6.3203 5.4543 7.1863 4.6453 4.9543 5.9543 8.0999 4.3665 6.5421 3.6942 8.769 8.269 2 4.8437 5.2422 7.3984 7.7969 5.2422 4.8437 7.7969 7.3984 4.9173 8.2288 3.8649 4.0021 4.8681 6.0405 6.9065 7.0436 9.3856 8.5212 2.1916 1.4103 1.8084 -3.0151 -1.4273 3.5727 4.5672 -3.3752 -1.7279 0.0727 2.0727 -1.4273 0.5727 0.5727 1.5727 1.5727 -0.9273 3.0727 -2.4273 3.5727 -3.0151 -3.9661 -3.9661 3.166 -4.7752 -4.7752 -2.7061 3.9091 4.7752 -3.0662 0.6804 -0.0099 -0.0099 0.6804 2.1553 1.465 1.465 2.1553 -1.1173 2.5595 -4.4107 -5.2767 -5.1396 -5.1396 -5.2767 -4.4107 3.8443 5.3415 -2.4765 -2.8746 -3.6558 8 8 8 8 8 8 8 8 8 8 1 1 4 4 16 17 18 19 21 25 16 20 17 26 18 21 19 20 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000002C000000000000000001E000001E04100000000C04E1D806338D83C004488C02A9D2D802830880652819088811CE4CC88E663AE4B5BF9719A8EEC613F8E9E69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5-dimethyl-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]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-4,5-dimethyl-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]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O4S2/c1-11-12(2)27-15(14(11)17(23)24-3)19-18(26)21-8-6-20(7-9-21)16(22)13-5-4-10-25-13/h4-5,10H,6-9H2,1-3H3,(H,19,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQPVBEDTPNRMML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.09734851 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C 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 2021.05.07 407.09734851 27 0 0 0 0 0 0 0 1 -1