22200192 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 8 8 8 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 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 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 19 20 21 21 22 22 23 23 24 25 25 26 27 27 27 30 30 30 31 31 31 20 24 17 19 26 18 28 30 29 31 28 29 12 13 16 14 15 17 18 20 42 14 32 33 15 34 35 36 37 38 39 18 40 41 19 22 21 23 28 25 43 24 27 29 26 44 45 46 47 48 49 50 51 52 53 54 1 1 2 1 1 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 1 1 2 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 7.0943 5.3147 2.6691 6.1808 5.75 9.1647 4.5911 9.3457 4.4487 4.4487 5.3147 5.3147 3.5827 5.3147 3.5827 4.4487 4.4487 5.3147 3.5827 6.1808 6.2853 3.4782 7.2634 7.7634 2.5 2 7.6702 5.5421 8.7579 5.0069 10.1592 5.9253 5.5268 3.3706 2.9721 5.5268 5.9253 2.9721 3.3706 4.2366 3.8381 4.7778 3.9389 2.2478 1.3834 8.2366 7.9223 7.1038 5.4218 4.5462 4.592 10.0944 10.7758 10.224 1.789 -4.3042 -3.8975 0.1958 4.8376 1.5141 3.5504 3.2366 -0.8042 -2.8042 1.6958 -1.3042 -1.3042 -2.3042 -2.3042 0.1958 -3.8042 0.6958 -4.3042 2.1958 3.1903 -5.2988 3.3982 2.5322 -5.5067 -4.6407 4.3117 3.8594 2.4276 5.5067 1.4096 -1.4119 -0.7216 -0.7216 -1.4119 -2.8869 -2.1966 -2.1966 -2.8869 0.7784 0.0881 2.0058 -5.7136 -6.0731 -4.5758 4.0596 4.8781 4.5639 5.9674 5.9215 5.0459 0.793 1.3447 2.0262 8 8 8 8 8 8 8 8 8 8 1 1 3 3 19 20 21 22 23 25 20 24 19 26 22 21 23 25 24 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001224000002C000000000000000001E000001E04100000000C04E1D806328D83C004488C02A9D2D802830880652819088811CE4CC80E663AE4B5BF9719A8E6D611F8E9C698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 5-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-1-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 5-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 5-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 5-[2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanoylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[2-[4-(2-furoyl)piperazino]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N3O7S/c1-12-15(19(26)28-2)17(31-16(12)20(27)29-3)21-14(24)11-22-6-8-23(9-7-22)18(25)13-5-4-10-30-13/h4-5,10H,6-9,11H2,1-3H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KIMUQEKNGOXCEC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.12567125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.12567125 31 0 0 0 0 0 0 0 1 -1