28860803 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 16 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 13 13 15 15 15 17 18 19 19 20 20 21 12 14 16 32 16 18 21 17 10 11 15 14 17 31 9 10 22 23 12 13 24 25 12 26 27 14 16 28 29 30 18 19 20 33 21 34 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 5.5443 5.1871 6.8335 9.2157 7.1279 2.866 7.1279 3.732 4.5981 2.866 3.732 4.5981 5.5443 6.1279 2 5.855 7.6279 8.6279 9.2157 10.1667 10.1667 4.1306 3.3335 2.654 2.2554 3.3335 4.1306 1.69 1.4631 2.31 7.4379 5.3797 9.0241 10.6683 10.6683 -1.4832 1.8211 1.2831 -2.3535 -2.4105 -1.1784 -0.6784 0.3216 -0.1784 -0.1784 -1.6784 -1.1784 0.1263 -0.6784 -1.6784 1.0768 -1.5444 -1.5444 -0.7354 -1.0444 -2.0444 0.7965 0.7965 0.4042 -0.2861 -2.1534 -2.1534 -1.1415 -1.9884 -2.2154 -0.1415 2.4105 -0.1458 -0.68 -2.4089 8 8 8 8 8 8 8 8 8 8 1 1 4 4 9 9 13 18 19 20 12 14 18 21 12 13 14 19 20 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338004000000000000000000000000001224000002C000000000000005801E000001E04100800000C04E1D806328D83C006488C02A9D2D802830880652819088811CE4CC80E263AE4B5BF8759A8E6C411F8F9C69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(furan-2-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-furanyl(oxo)methyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(furan-2-carbonylamino)-6-methyl-5,7-dihydro-4<I>H</I>-thieno[2,3-c]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(furan-2-carbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(furan-2-ylcarbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-furoylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O4S/c1-16-5-4-8-10(7-16)21-13(11(8)14(18)19)15-12(17)9-3-2-6-20-9/h2-3,6H,4-5,7H2,1H3,(H,15,17)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AKICNSRSGPNGQI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.06742811 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC2=C(C1)SC(=C2C(=O)O)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.06742811 21 0 0 0 0 0 0 0 1 -1