51485741 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 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 2 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 16 16 16 17 17 17 19 19 19 20 21 21 23 23 23 24 24 24 25 26 27 27 27 28 28 29 29 30 14 15 18 24 21 22 18 20 22 26 30 25 15 20 39 19 25 46 12 13 14 15 18 16 31 32 17 33 34 35 36 37 38 22 23 40 21 41 42 43 44 45 27 47 48 26 28 49 50 51 29 52 30 53 54 1 1 1 1 1 1 2 2 2 1 1 2 1 1 1 1 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 2 1 1 1 1 1 2 1 1 19 10 23 22 40 2 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 5.0032 3.6372 8.7006 5.3692 6.7985 9.8596 13.3491 11.8811 6.2633 11.3459 3.6942 4.5032 2.7431 4.0032 5.3122 2 3.4154 4.5032 10.3948 7.0064 7.9575 9.6517 10.1869 3.6372 12.089 13.0401 2.7712 13.8491 14.6581 14.3491 3.0342 2.2546 1.5851 1.5392 2.4149 2.9138 3.051 3.917 6.3922 10.5237 8.4461 7.6664 9.5805 10.058 10.7934 11.4748 4.2478 3.8492 3.0812 2.2342 2.4612 13.8491 15.2478 14.7135 -1.5356 1.5032 -1.3048 1.5032 -1.9228 -0.0177 -0.765 -3.0032 -0.2756 -1.3559 -0.5846 0.0032 -0.2756 -1.5356 -0.5846 -0.9447 -2.3447 1.0032 -1.6649 -0.9447 -0.6357 -0.9958 -2.6431 2.5032 -2.025 -1.716 3.0032 -2.3038 -1.716 -0.765 0.2719 0.1061 -0.484 -1.3596 -1.4054 -1.9802 -2.8463 -2.7091 0.3309 -1.0585 -0.254 -0.0883 -2.5142 -3.2495 -2.772 -0.7495 2.3955 3.0858 3.5401 3.3132 2.4663 -2.9238 -1.9076 -0.2634 8 8 8 8 8 8 8 5 8 8 8 1 1 7 7 11 11 12 19 26 28 29 14 15 26 30 12 14 15 10 28 29 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B380040000000000000000000000000012240000000000000000000000001E000001E04100000000C2CE1D806328D82C004488C02A9D2D802830880652819088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-ethyl-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-methyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-2-[[2-[(2S)-2-[[2-furanyl(oxo)methyl]amino]-1-oxopropoxy]-1-oxoethyl]amino]-5-methyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-ethyl-2-[[2-[(2<I>S</I>)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-ethyl-2-[[2-[(2S)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-ethyl-2-[2-[(2S)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-5-methyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ethyl-2-[[2-[(2S)-2-(2-furoylamino)propanoyl]oxyacetyl]amino]-5-methyl-thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H24N2O7S/c1-5-13-12(4)30-18(16(13)20(26)27-6-2)22-15(23)10-29-19(25)11(3)21-17(24)14-8-7-9-28-14/h7-9,11H,5-6,10H2,1-4H3,(H,21,24)(H,22,23)/t11-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LYGQRJGCWKDNJH-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.13042228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H24N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(SC(=C1C(=O)OCC)NC(=O)COC(=O)C(C)NC(=O)C2=CC=CO2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(SC(=C1C(=O)OCC)NC(=O)COC(=O)[C@H](C)NC(=O)C2=CC=CO2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.13042228 30 1 1 0 0 0 0 0 1 -1