2374507 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 21 22 22 22 23 23 23 17 18 16 20 14 23 15 20 8 15 28 8 9 24 25 26 27 10 11 12 29 13 30 14 31 14 32 16 33 34 19 20 21 22 21 35 36 37 38 39 40 41 42 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 7.2437 5.4641 2.866 5.4641 4.5981 3.732 2.866 3.732 2.866 3.732 2 3.732 2 2.866 4.5981 4.5981 6.3301 7.9128 6.4347 5.4641 7.4128 8.9073 2 2.654 2.2554 3.9441 4.3426 3.1951 4.269 1.4631 4.269 1.4631 4.386 3.9875 5.9739 7.665 8.8425 9.5239 8.9721 1.69 1.4631 2.31 3.742 2.6488 -4.8512 0.6488 4.1488 0.6488 -0.8512 -0.3512 -1.8512 -2.3512 -2.3512 -3.3512 -3.3512 -3.8512 1.1488 2.1488 4.1488 4.4852 5.1433 3.6488 5.3512 4.3807 -5.3512 -0.2686 -0.9589 -0.9338 -0.2436 0.9588 -2.0412 -2.0412 -3.6612 -3.6612 2.7314 2.0411 5.5582 5.9176 3.7641 4.3159 4.9973 -4.8143 -5.6612 -5.8882 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 10 11 12 13 17 18 19 17 18 10 11 12 13 14 14 19 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07A380040000000000000000000000000012000000030000000000000000001C000001E04100000000C04E1D806320F82C004088C0221D218020308802428104888994E08C80E2632A4B51F87312024D611B8A98798C8800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(4-methoxyphenyl)ethylamino]-2-oxo-ethyl] 5-methylthiophene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-thiophenecarboxylic acid [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[2-(4-methoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 5-methylthiophene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methylthiophene-2-carboxylic acid [2-keto-2-[2-(4-methoxyphenyl)ethylamino]ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19NO4S/c1-12-3-8-15(23-12)17(20)22-11-16(19)18-10-9-13-4-6-14(21-2)7-5-13/h3-8H,9-11H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWUNAAMINRIPPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.10347926 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(S1)C(=O)OCC(=O)NCCC2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(S1)C(=O)OCC(=O)NCCC2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.10347926 23 0 0 0 0 0 0 0 1 -1