56382584 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 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 17 18 19 19 20 20 21 21 22 23 23 24 25 25 25 27 27 27 28 28 28 29 29 29 18 22 15 17 23 16 26 29 26 10 11 14 12 13 15 16 18 40 12 30 31 13 32 33 34 35 36 37 16 38 39 17 19 20 24 41 21 26 22 25 27 24 28 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 2 1 1 2 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 2 1 1 1 1 2 1 1 2 1 1 1 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 8.0888 6.3092 3.6636 7.1753 6.7446 5.5856 5.4432 5.4432 6.3092 6.3092 4.5772 6.3092 4.5772 5.4432 5.4432 6.3092 4.5772 7.1753 4.4727 7.2798 8.2579 8.7579 2.9945 3.4945 8.6647 6.5367 9.7525 2 6.0014 6.9198 6.5213 4.3652 3.9666 6.5213 6.9198 3.9666 4.3652 5.2312 4.8326 5.7723 4.9334 3.2424 9.2311 8.9169 8.0983 9.6877 10.3691 9.8173 2.0648 1.3834 1.9352 6.4163 5.5407 5.5866 1.789 -4.3042 -3.8975 0.1958 4.8376 3.5504 -0.8042 -2.8042 1.6958 -1.3042 -1.3042 -2.3042 -2.3042 0.1958 -3.8042 0.6958 -4.3042 2.1958 -5.2988 3.1903 3.3982 2.5322 -4.6407 -5.5067 4.3117 3.8594 2.4276 -4.5361 5.5067 -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 4.0596 4.8781 4.5639 1.811 2.3628 3.0442 -3.9195 -4.4713 -5.1527 5.9674 5.9215 5.0459 8 8 8 8 8 8 8 8 8 8 1 1 3 3 17 18 19 20 21 23 18 22 17 23 19 20 24 21 22 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 625 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001224000002C000000000000000001E000001E04100000000C04C1D806328D83C004488C02A1D25802830880652819088811CE4CC80E663AE4B5BF9719A8E6D611F8E9C7981F026E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4,5-dimethyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,5-dimethyl-2-[[2-[4-[(5-methyl-2-furanyl)-oxomethyl]-1-piperazinyl]-1-oxoethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4,5-dimethyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4,5-dimethyl-2-[[2-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4,5-dimethyl-2-[2-[4-(5-methylfuran-2-yl)carbonylpiperazin-1-yl]ethanoylamino]thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,5-dimethyl-2-[[2-[4-(5-methyl-2-furoyl)piperazino]acetyl]amino]thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H25N3O5S/c1-12-5-6-15(28-12)19(25)23-9-7-22(8-10-23)11-16(24)21-18-17(20(26)27-4)13(2)14(3)29-18/h5-6H,7-11H2,1-4H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FVMNXWRJNNONPR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.15149208 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)C(=O)N2CCN(CC2)CC(=O)NC3=C(C(=C(S3)C)C)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)C(=O)N2CCN(CC2)CC(=O)NC3=C(C(=C(S3)C)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.15149208 29 0 0 0 0 0 0 0 1 -1