46679402 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 16 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 15 15 15 17 18 19 19 19 20 20 21 21 23 12 13 16 19 18 23 16 17 22 24 13 17 29 22 24 35 24 36 37 12 14 15 16 14 25 26 27 28 18 20 22 30 31 21 32 23 33 34 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 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 7.6977 5.7297 10.9258 5.1945 8.9226 5.3139 4.155 9.4578 3.6197 2.4608 7.1977 6.8887 8.5068 8.1977 6.6099 5.9376 9.6657 10.6168 4.7787 11.4258 12.2348 4.5708 11.9258 3.4118 8.5622 7.1115 6.2455 6.1084 9.9186 4.6924 4.1591 11.4258 12.8245 12.2902 3.159 2.3318 2 0.9207 0.2213 -1.0388 1.8686 -0.4479 -1.735 -3.0222 1.1994 -1.3749 -2.6621 2.4595 1.5084 1.5084 2.4595 3.2685 1.1994 0.2213 -0.0877 -0.0877 0.5 -0.0877 -1.0659 -1.0388 -2.353 2.9611 3.633 3.7701 2.9041 1.6143 0.5262 -0.0661 1.12 0.1039 -1.5404 -0.96 -3.2685 -2.2472 8 8 8 8 8 8 8 8 8 8 1 1 3 3 11 11 13 18 20 21 12 13 18 23 12 14 14 20 21 23 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C073380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802338D82C004488C02A9D2D802830880652A19488819C66CC88E2632E4B5BF871928E4D533F8E9869817020A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2-oxo-2-ureido-ethyl) 5-(furan-2-carbonylamino)-3-methyl-thiophene-2-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-furanyl(oxo)methyl]amino]-3-methyl-2-thiophenecarboxylic acid [2-(carbamoylamino)-2-oxoethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(carbamoylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(carbamoylamino)-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(aminocarbonylamino)-2-oxidanylidene-ethyl] 5-(furan-2-ylcarbonylamino)-3-methyl-thiophene-2-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-(2-furoylamino)-3-methyl-thiophene-2-carboxylic acid (2-keto-2-ureido-ethyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H13N3O6S/c1-7-5-10(17-12(19)8-3-2-4-22-8)24-11(7)13(20)23-6-9(18)16-14(15)21/h2-5H,6H2,1H3,(H,17,19)(H3,15,16,18,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BWVPZYPPMRPNCT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.05250632 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H13N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1)NC(=O)C2=CC=CO2)C(=O)OCC(=O)NC(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1)NC(=O)C2=CC=CO2)C(=O)OCC(=O)NC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 169 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.05250632 24 0 0 0 0 0 0 0 1 -1