4511961 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 42 43 44 45 16 16 8 8 8 8 7 7 7 6 6 6 6 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 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 15 15 15 16 16 17 17 19 19 20 20 21 23 23 23 24 25 26 26 27 27 28 12 14 22 18 23 18 25 28 24 14 22 34 9 22 38 24 39 11 12 13 14 18 15 16 17 29 30 31 19 32 20 33 21 35 21 36 37 40 41 42 25 26 27 43 28 44 45 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 42 43 44 45 3.2601 3.4466 6.2633 5.7281 5.3032 6.2045 4.8479 5.0289 4.6222 3.7601 4.5691 2.9511 3.7601 4.2601 2 2.894 4.6261 5.5202 2.894 4.6261 3.7601 4.4411 7.2144 5.21 4.8032 3.8251 3.7205 4.6341 1.8084 1.4103 2.1916 2.3571 5.163 5.4645 2.3571 5.163 3.7601 5.6455 4.0056 7.0228 7.804 7.4059 3.3643 3.1836 4.763 -1.119 0.7081 -1.71 -3.3572 4.9147 3.0306 -0.31 1.4126 2.3261 -2.6578 -2.0701 -2.0701 -3.6578 -1.119 -2.3791 -4.1578 -4.1578 -2.3791 -5.1578 -5.1578 -5.6578 0.6036 -2.019 3.1351 4.0487 4.2566 5.2511 5.6578 -1.7894 -2.5707 -2.9687 -3.8478 -3.8478 -0.3748 -5.4678 -5.4678 -6.2778 1.3478 2.3909 -2.6086 -2.2106 -1.4293 3.8417 5.5611 6.2643 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 11 13 13 16 17 19 20 25 26 27 12 14 25 28 11 12 14 16 17 19 20 21 21 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380060000000000000000000000000012240000030000000000000000001F000001E04180000000C04A1D802338D82E204488C02A9D2D80283088065281B1EA811C64CC88E263AE4B59F8739A8F6C01368E9E798DFE08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-5-methyl-4-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(furan-2-ylcarbonylamino)carbamothioylamino]-5-methyl-4-phenyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-furoylamino)thiocarbamoylamino]-5-methyl-4-phenyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H17N3O4S2/c1-11-14(12-7-4-3-5-8-12)15(18(24)25-2)17(28-11)20-19(27)22-21-16(23)13-9-6-10-26-13/h3-10H,1-2H3,(H,21,23)(H2,20,22,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OZKODMUNEYUJCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.06604838 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H17N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=C(S1)NC(=S)NNC(=O)C2=CC=CO2)C(=O)OC)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 153 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.06604838 28 0 0 0 0 0 0 0 1 -1