5158593 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 10 11 11 12 14 14 14 15 15 15 18 18 20 20 20 21 21 22 22 23 12 13 17 16 20 16 18 23 19 13 17 30 9 17 31 19 32 11 12 14 13 16 15 24 25 26 27 28 29 19 21 33 34 35 22 36 23 37 38 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 4.9543 4.6453 5.9543 5.4543 4.3665 6.5421 3.6942 6.3203 8.0524 7.1863 2 8.9659 9.635 9.135 3.8649 4.0021 4.8681 6.0405 6.9065 7.0436 4.9173 5.7834 7.7233 2.1916 1.4103 1.8084 9.0948 10.2516 9.3872 -2.2651 -0.6773 -2.6252 -0.9779 3.8172 2.8227 -0.6773 0.8227 1.3227 -3.2161 -2.2651 -3.2161 -1.6773 -4.0252 -4.0252 -1.9561 -0.1773 2.8227 2.3227 -2.3162 2.416 3.1591 4.0252 -3.6607 -4.5267 -4.3896 -4.3896 -4.5267 -3.6607 -0.3673 1.1327 1.0127 -1.7265 -2.1246 -2.9058 1.8095 3.0943 4.5915 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 11 18 21 22 12 13 18 23 11 12 13 21 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 477 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C073380060000000000000000000000000012240000000000000000000000001E000001E04180000000C04A1D802338D82E204488C02A9D2D80283088065281B1EA811C64CC88E263AE4B59F8719A8F6C01368E9E69817000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[(furan-2-ylcarbonylamino)carbamothioylamino]-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-furoylamino)thiocarbamoylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H15N3O4S2/c1-7-8(2)23-12(10(7)13(19)20-3)15-14(22)17-16-11(18)9-5-4-6-21-9/h4-6H,1-3H3,(H,16,18)(H2,15,17,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LFAYTPYSHPZOKC-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 CC1=C(SC(=C1C(=O)OC)NC(=S)NNC(=O)C2=CC=CO2)C 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 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