2473636 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 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 7 -1 10 1 1 1 2 2 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 13 13 14 14 14 16 16 17 17 18 19 19 22 23 12 18 14 20 17 22 15 20 21 10 10 12 15 24 22 21 31 32 13 16 21 15 25 26 18 27 19 20 28 23 29 23 30 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 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 5.9019 6.8249 7.7955 6.8249 5.9589 3.1249 10.1749 8.5926 5.0929 9.1804 2.5896 5.0929 4.2839 5.9589 5.9589 4.5929 7.691 5.5929 8.6045 6.8249 3.3328 8.7736 9.2736 4.5559 5.7468 5.3483 4.2284 5.9573 8.7334 9.8902 2 2.7186 -3.5231 0.0647 2.5592 -1.9353 1.5647 -2.2359 3.7852 4.4897 -1.9353 3.6807 -3.8832 -2.9353 -3.5231 -0.4353 -1.4353 -4.4742 1.5647 -4.4742 1.1579 1.0647 -3.2141 2.7671 1.9011 -1.6253 0.1473 -0.543 -4.9758 -4.9758 0.5515 1.8363 -3.6916 -4.4897 8 8 8 8 8 8 8 8 8 8 1 1 3 3 12 13 16 17 19 22 12 18 17 22 13 16 18 19 23 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 509 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073380040000000000000000000000000012240000000000000000000000001E000001E04140000000C04A5D802B08D82D044488D02A1D25B028308806D2A19688819466CCA0F263AE4F49F8F19A8E4D411FAE9C6BC37080800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-carbamoyl-2-thienyl)amino]-2-oxo-ethyl] 5-nitrofuran-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitro-2-furancarboxylic acid [2-[(3-carbamoyl-2-thiophenyl)amino]-2-oxoethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-aminocarbonylthiophen-2-yl)amino]-2-oxidanylidene-ethyl] 5-nitrofuran-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-nitrofuran-2-carboxylic acid [2-[(3-carbamoyl-2-thienyl)amino]-2-keto-ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H9N3O7S/c13-10(17)6-3-4-23-11(6)14-8(16)5-21-12(18)7-1-2-9(22-7)15(19)20/h1-4H,5H2,(H2,13,17)(H,14,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MHGRGRWEYSCPAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.01612081 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H9N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CSC(=C1C(=O)N)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CSC(=C1C(=O)N)NC(=O)COC(=O)C2=CC=C(O2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.01612081 23 0 0 0 0 0 0 0 1 -1