4509898 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 16 16 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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 15 15 15 18 18 20 20 21 21 21 22 22 23 10 13 17 16 21 16 18 23 19 13 17 30 9 17 31 19 32 11 14 15 24 25 13 14 16 26 27 28 29 19 20 22 33 35 36 37 23 34 38 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 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 38 6.2633 7.1863 2.9511 3.4863 8.1569 6.3203 5.4543 6.3203 7.1863 5.9543 6.5421 4.6453 5.4543 4.9543 6.1353 3.6942 6.3203 8.0524 7.1863 8.9659 2 9.635 9.135 7.0561 6.9728 4.5898 5.5689 5.8832 6.7017 4.9173 5.7834 7.7233 9.0948 10.2516 2.1916 1.4103 1.8084 9.3872 -1.8083 -0.2205 -2.1684 -0.5211 4.274 3.2795 -0.2205 1.2795 1.7795 -2.7594 -3.5684 -1.8083 -1.2205 -2.7594 -4.4819 -1.4993 0.2795 3.2795 2.7795 2.8728 -1.8594 3.6159 4.4819 -3.9151 -3.1224 -3.2609 -4.2297 -5.0483 -4.7341 0.0895 1.5895 1.4695 2.2663 3.5511 -1.2697 -1.6678 -2.449 5.0483 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 12 12 18 20 22 10 13 18 23 14 13 14 20 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 463 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 3 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 00000371C073380060000000000000000000000000012240000000000000000000000001E000001E04180000000C04A1D802338D82E204488C02A9D2D80283088065281B5EA819C64CC88E263AE4B59F8719A8F6C01368E9E7985F000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-2-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-ethyl-2-[(furan-2-carbonylamino)carbamothioylamino]thiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 5-ethyl-2-[(furan-2-ylcarbonylamino)carbamothioylamino]thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethyl-2-[(2-furoylamino)thiocarbamoylamino]thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15N3O4S2/c1-3-8-7-9(13(19)20-2)12(23-8)15-14(22)17-16-11(18)10-5-4-6-21-10/h4-7H,3H2,1-2H3,(H,16,18)(H2,15,17,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KQJWOZIYEZPEOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.05039832 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H15N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.05039832 23 0 0 0 0 0 0 0 1 -1