2930795 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 12 13 13 14 14 16 16 17 17 18 19 20 21 22 22 22 23 23 24 11 12 15 22 15 18 11 18 28 20 23 21 24 9 10 12 11 15 13 14 25 16 26 17 27 19 29 19 30 20 31 21 32 33 34 35 24 36 37 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 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 2.366 5.3692 4.834 2.5526 3.9538 3.7281 5.7172 2.866 3.675 2.866 3.366 2.057 3.732 2 4.6261 3.732 2 3.5471 2.866 4.1349 5.1294 6.3203 4.3159 5.3104 1.4674 4.269 1.4631 4.5704 4.269 1.4631 2.866 5.3816 6.1287 6.91 6.5119 4.0637 5.6749 0.1424 -0.4486 -2.0959 1.9694 0.9514 3.5875 3.3784 -1.3965 -0.8087 -2.3965 0.1424 -0.8087 -2.8965 -2.8965 -1.1177 -3.8965 -3.8965 1.8649 -4.3965 2.6739 2.5694 -0.7576 4.3965 4.292 -1.0003 -2.5865 -2.5865 0.8866 -4.2065 -4.2065 -5.0165 2.003 -1.3473 -0.9492 -0.168 4.9629 4.7936 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 9 10 10 13 14 16 17 20 23 11 12 20 23 21 24 9 12 11 13 14 16 17 19 19 21 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 456 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 1 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 00000371C07B30004000000000000000000000000001200000003C400000000000000001F000001E04100000000C08C5DE06BE8992C81408AC0335F75C008380A4771A3908D811B87CC808667AE0F5B994318866C401E8E9C798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[oxo(2-pyrazinyl)methyl]amino]-4-phenyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-phenyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-phenyl-2-(pyrazin-2-ylcarbonylamino)thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-2-(pyrazinoylamino)thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H13N3O3S/c1-23-17(22)14-12(11-5-3-2-4-6-11)10-24-16(14)20-15(21)13-9-18-7-8-19-13/h2-10H,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NXDCWCUSITUPPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.06776246 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H13N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C3=NC=CN=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)C3=NC=CN=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.06776246 24 0 0 0 0 0 0 0 1 -1