22195998 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 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 1 1 2 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 14 14 15 15 15 16 16 16 17 19 19 20 21 21 22 22 23 24 24 25 26 26 26 29 29 29 30 30 30 20 25 17 23 18 27 29 28 30 27 28 11 12 15 13 14 16 18 20 43 13 31 32 14 33 34 35 36 37 38 17 39 40 18 41 42 19 21 44 22 23 45 24 27 46 25 26 28 47 48 49 50 51 52 53 54 55 1 1 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 1 1 2 1 1 2 2 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 5.0649 9.4901 5.9785 6.4092 2.9945 7.5681 2.8135 7.7105 7.7105 6.8445 6.8445 8.5765 6.8445 8.5765 7.7105 7.7105 8.5765 6.8445 8.6811 5.9785 9.6592 5.8739 10.1592 4.8958 4.3958 4.489 6.6171 3.4013 7.1523 2 6.6324 6.2339 9.1871 8.7886 6.2339 6.6324 8.7886 9.1871 7.4985 7.0999 7.9226 8.3211 7.3814 8.2203 9.9114 10.7758 3.9226 4.2369 5.0554 6.7374 7.6131 7.5672 2.0648 1.3834 1.9352 -1.789 3.8975 -0.1958 -4.8376 -1.5141 -3.5504 -3.2366 2.8042 0.8042 -1.6958 2.3042 2.3042 1.3042 1.3042 3.8042 -0.1958 4.3042 -0.6958 5.2988 -2.1958 5.5067 -3.1903 4.6407 -3.3982 -2.5322 -4.3117 -3.8594 -2.4276 -5.5067 -1.4096 2.8869 2.1966 2.1966 2.8869 1.4119 0.7216 0.7216 1.4119 4.3869 3.6966 -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 2 2 17 19 20 21 22 24 20 25 17 23 19 21 22 23 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 628 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001224000002C000000000000000001E000001E04100000000C04E1D806328D83C004488C02A9D2D8008308806528190888118E4CC80E663AE4B5BB9719A8E6D411F8E9C698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 5-[[2-[4-(2-furylmethyl)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-furanylmethyl)-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-ylmethyl)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-ylmethyl)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-ylmethyl)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-furfuryl)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/C20H25N3O6S/c1-13-16(19(25)27-2)18(30-17(13)20(26)28-3)21-15(24)12-23-8-6-22(7-9-23)11-14-5-4-10-29-14/h4-5,10H,6-9,11-12H2,1-3H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KOWWXCQRJHTJSO-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 2021.05.07 435.14640670 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCN(CC2)CC3=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)CC3=CC=CO3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.14640670 30 0 0 0 0 0 0 0 1 -1