8072813 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 46 47 48 49 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 17 18 18 22 22 22 23 23 23 24 25 26 26 27 27 28 14 19 11 15 20 22 20 21 25 28 24 19 21 39 10 21 42 24 46 12 16 17 13 29 30 14 18 15 31 32 33 34 35 36 37 38 19 20 23 40 41 43 44 45 25 26 27 47 28 48 49 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 46 47 48 49 5.6783 3 5.3211 6.9674 7.2619 11.7564 10.7619 7.2619 8.7619 9.2619 3 3.866 4.732 4.732 3.866 2 2.5 5.6783 6.2619 5.9889 7.7619 5.6318 4.9639 10.2619 10.7619 10.3551 11.0983 11.9643 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 7.5719 6.1787 6.0143 9.0719 5.4254 4.5498 4.5024 8.9519 9.7487 11.0335 12.5307 -0.8115 -0.5068 2.4927 1.9547 -1.7389 -2.7094 -0.8728 -0.0068 -0.8728 -1.7389 0.4932 0.9932 0.4932 -0.5068 -1.0068 0.4932 1.3592 0.7979 -0.0068 1.7484 -0.8728 3.4433 4.1876 -1.7389 -2.6049 -3.5184 -4.1876 -3.6876 1.4681 1.4681 -1.4818 -1.4818 1.1132 0.4932 -0.1268 1.6692 1.8962 1.0492 0.5301 3.1512 3.9312 -0.3359 4.6016 4.649 3.7735 -2.2758 -3.6473 -4.8042 -3.9397 8 8 8 8 8 8 8 8 8 8 1 1 6 6 13 13 18 25 26 27 14 19 25 28 14 18 19 26 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07B380040000000000000000000000000012240000024000000000000004801E000001E04180000000C44A1D802338D82E204488C02A9D2D80283088065281B1EA811C64CC88E263AE4B59F8719A8F6C41368E9E7987F1E4E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 ethyl 2-[(furan-2-carbonylamino)carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[[[2-furanyl(oxo)methyl]hydrazo]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 ethyl 2-[(furan-2-carbonylamino)carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 ethyl 2-[(furan-2-ylcarbonylamino)carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[(2-furoylamino)carbamoylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C18H21N3O6S/c1-4-25-16(23)13-10-8-18(2,3)27-9-12(10)28-15(13)19-17(24)21-20-14(22)11-6-5-7-26-11/h5-7H,4,8-9H2,1-3H3,(H,20,22)(H2,19,21,24) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 AHVATAHBVVYIRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 407.115106 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C18H21N3O6S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 407.44084 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NNC(=O)C3=CC=CO3 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NNC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 147 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 407.115106 28 0 0 0 0 0 0 0 1 14