19686845 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 16 16 8 8 8 8 8 7 7 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 1 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 19 20 20 21 21 22 23 23 24 24 24 27 27 28 29 29 29 30 30 30 31 31 31 18 22 16 17 19 28 26 31 25 26 12 13 16 14 15 17 16 18 40 25 29 30 14 32 33 15 34 35 36 37 38 39 19 20 23 21 26 22 24 25 27 41 42 43 44 28 45 46 47 48 49 50 51 52 53 54 55 1 1 2 2 1 1 1 1 2 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 6.2633 7.1863 5.4543 7.2908 2.9511 7.5366 3.4863 6.3203 6.3203 5.4543 6.1353 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 6.7231 5.1408 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 9.3856 8.5212 6.2215 7.0875 7.2247 5.076 4.5242 5.2056 2.1916 1.4103 1.8084 -2.1538 -0.566 4.434 5.4285 -2.5139 -3.8093 -0.8666 0.934 2.934 -0.566 -4.8274 1.434 1.434 2.434 2.434 -0.066 3.934 -1.566 4.434 -2.1538 -3.1048 -3.1048 4.0273 -3.9139 -3.9139 -1.8448 4.7704 5.6364 -5.6364 -4.9319 -2.2049 1.5417 0.8514 0.8514 1.5417 3.0166 2.3263 2.3263 3.0166 -0.256 3.4208 -3.5494 -4.4155 -4.2783 4.7056 6.2028 -6.0008 -6.138 -5.272 -4.3153 -4.9967 -5.5485 -1.6152 -2.0133 -2.7945 8 8 8 8 8 8 8 8 8 8 1 1 4 4 18 19 20 21 23 27 18 22 19 28 20 23 21 22 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB8006000000000000000000000000001224000002C000000000000000001E000001E04100000000C04E1D806338D83C004488C02A9D2D802830880652819088811CE4CC88E663AE4B5BF9719A8EEC613F8E9E69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(dimethylcarbamoyl)-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4-methyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[dimethylamino(oxo)methyl]-2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-4-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(dimethylcarbamoyl)-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(dimethylcarbamoyl)-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-(dimethylcarbamoyl)-2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]-4-methyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(dimethylcarbamoyl)-2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]-4-methyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24N4O5S2/c1-12-14(19(27)28-4)16(31-15(12)18(26)22(2)3)21-20(30)24-9-7-23(8-10-24)17(25)13-6-5-11-29-13/h5-6,11H,7-10H2,1-4H3,(H,21,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JIMCSVIPSDTHBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.11881223 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24N4O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.6 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(=O)N(C)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(=O)N(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 156 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.11881223 31 0 0 0 0 0 0 0 1 -1