17586128 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 16 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 14 16 16 16 17 18 20 20 21 21 22 23 23 23 11 12 15 23 18 22 15 17 19 12 17 30 16 19 33 10 11 13 12 15 14 24 25 26 27 28 29 18 31 32 19 20 21 34 22 35 36 37 38 39 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 6.2633 2.9511 8.9659 3.4863 7.1863 5.4543 5.4543 7.1863 4.9543 4.6453 5.9543 5.4543 4.3665 6.5421 3.6942 7.1863 6.3203 8.0524 6.3203 8.1569 9.135 9.635 2 3.8649 4.0021 4.8681 6.0405 6.9065 7.0436 4.9173 6.9743 6.5757 7.7233 7.6961 9.3872 10.2516 2.1916 1.4103 1.8084 -2.2651 -2.6252 2.416 -0.9779 -0.6773 1.3227 -0.6773 1.3227 -3.2161 -2.2651 -3.2161 -1.6773 -4.0252 -4.0252 -1.9561 2.3227 -0.1773 2.8227 0.8227 3.8172 4.0252 3.1591 -2.3162 -3.6607 -4.5267 -4.3896 -4.3896 -4.5267 -3.6607 -0.3673 2.9053 2.2151 1.0127 4.2321 4.5915 3.0943 -1.7265 -2.1246 -2.9058 8 8 8 8 8 8 8 8 8 8 1 1 3 3 9 9 10 18 20 21 11 12 18 22 10 11 12 20 21 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 473 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04E1D806328D82C004488C02A9D2D8008308806528190888918E4CC80E663AE4B5BB9719A8E6C611F8E9C69811020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[2-(2-furylmethylamino)-2-oxo-acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(2-furanylmethylamino)-1,2-dioxoethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethanoyl]amino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-(2-furfurylamino)-2-keto-acetyl]amino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16N2O5S/c1-8-9(2)23-14(11(8)15(20)21-3)17-13(19)12(18)16-7-10-5-4-6-22-10/h4-6H,7H2,1-3H3,(H,16,18)(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LCPDQJSRVFNWGP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.07799279 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)C(=O)NCC2=CC=CO2)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)C(=O)NCC2=CC=CO2)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.07799279 23 0 0 0 0 0 0 0 1 -1