2206637 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 16 16 8 8 8 8 8 8 7 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 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 15 16 16 16 20 20 22 22 22 23 23 24 24 24 25 25 26 14 15 19 17 22 18 24 17 18 20 26 21 14 19 30 11 19 31 21 32 13 15 16 14 17 18 27 28 29 21 23 33 34 35 25 36 37 38 39 26 40 41 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 38 39 40 41 6.2633 7.1863 2.9511 7.5366 3.4863 6.1353 8.1569 6.3203 5.4543 6.3203 7.1863 4.9543 4.6453 5.4543 5.9543 4.3665 3.6942 6.5421 6.3203 8.0524 7.1863 2 8.9659 8.1244 9.635 9.135 3.8649 4.0021 4.8681 4.9173 5.7834 7.7233 2.1916 1.4103 1.8084 9.0948 7.6228 8.4888 8.626 10.2516 9.3872 -1.8083 -0.2205 -2.1684 -3.4638 -0.5211 -4.4819 4.274 3.2795 -0.2205 1.2795 1.7795 -2.7594 -1.8083 -1.2205 -2.7594 -3.5684 -1.4993 -3.5684 0.2795 3.2795 2.7795 -1.8594 2.8728 -4.2729 3.6159 4.4819 -3.204 -4.07 -3.9328 0.0895 1.5895 1.4695 -1.2697 -1.6678 -2.449 2.2663 -4.6373 -4.7744 -3.9084 3.5511 5.0483 8 8 8 8 8 8 8 8 8 8 1 1 7 7 12 12 13 20 23 25 14 15 20 26 13 15 14 23 25 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 576 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 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 00000371C073380060000000000000000000000000012240000000000000000000000001E000001E04180000000C04A1D802338D82E204488C02A9D2D80283088065281B1EA811C64CC88E263AE4B59F8719A8F6C01368E9E698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[(furan-2-carbonylamino)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[(furan-2-carbonylamino)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[(furan-2-carbonylamino)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[(furan-2-ylcarbonylamino)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(2-furoylamino)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H15N3O6S2/c1-7-9(13(20)22-2)12(26-10(7)14(21)23-3)16-15(25)18-17-11(19)8-5-4-6-24-8/h4-6H,1-3H3,(H,17,19)(H2,16,18,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BIWDIJBFRXMYFA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.04022755 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H15N3O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 179 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.04022755 26 0 0 0 0 0 0 0 1 -1