692194 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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 14 15 15 16 16 17 14 17 6 12 7 12 13 8 13 23 7 9 10 9 11 18 11 19 20 21 22 14 15 16 24 17 25 26 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 2.6691 8.859 8.859 4.4487 5.3147 7.9128 7.9128 6.1808 7.0468 7.0468 6.1808 9.4426 4.4487 3.5827 3.4782 2.5 2 7.0468 7.0468 5.6438 9.9035 9.9035 5.3147 3.9389 2.2478 1.3834 -0.008 0.2035 -1.406 -1.1012 0.3988 -0.1012 -1.1012 -0.1012 0.3988 -1.6012 -1.1012 -0.6012 -0.1012 0.3988 1.3933 1.6012 0.7352 1.0188 -2.2212 -1.4112 -1.0159 -0.1865 1.0188 1.8082 2.1676 0.6704 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 8 8 10 14 15 16 14 17 7 9 10 9 11 11 15 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300040000000000000000000000000012240000030000000000000004801C000001E0410000000080C85D003B0CF82C004088C0025525000830880252A1048881906ECC81D2632E4B59BA4312A66D419EEE987B850030000400002000040000080000400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H9NO3S/c14-12(11-2-1-5-17-11)13-8-3-4-9-10(6-8)16-7-15-9/h1-6H,7H2,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WEFYRXKTLVGOFU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.03031432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H9NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.03031432 17 0 0 0 0 0 0 0 1 -1