841141 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 16 8 8 8 8 7 7 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 12 14 16 16 17 17 18 18 19 19 20 20 21 22 22 22 10 11 13 22 13 14 15 10 14 26 15 31 32 9 11 12 10 13 15 23 24 25 16 17 18 19 27 20 28 21 29 21 30 33 34 35 36 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 3.6377 6.95 6.4147 2.7147 3.7657 4.4467 2.3644 4.9467 5.2558 4.4467 3.9467 5.5345 6.2068 3.5807 3.359 3.5807 4.4467 2.7147 4.4467 2.7147 3.5807 7.901 6.0361 5.899 5.0329 4.9837 4.9837 2.1778 4.9837 2.1778 2 2.1122 3.5807 7.7094 8.4907 8.0926 1.2071 1.5672 -0.0801 -0.3807 3.8807 -0.3807 2.8626 2.1581 1.2071 0.6193 2.1581 2.9672 0.8981 -0.8807 2.9672 -1.8807 -2.3807 -2.3807 -3.3807 -3.3807 -3.8807 1.2582 2.6027 3.4688 3.3316 -0.6907 -2.0707 -2.0707 -3.6907 -3.6907 3.3642 2.2962 -4.5007 0.6685 1.0666 1.8478 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 9 16 16 17 18 19 20 10 11 9 11 10 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C073380040000000000000000000000000012000000030000000000000000001C000001E04100000000C0081D802328982C004088C0221D25800830080650819088811004CC808263AE0B59984318866C401E8E9C7989F008E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-benzamido-5-carbamoyl-4-methyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5-carbamoyl-4-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 5-aminocarbonyl-2-benzamido-4-methyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzamido-5-carbamoyl-4-methyl-thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H14N2O4S/c1-8-10(15(20)21-2)14(22-11(8)12(16)18)17-13(19)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,16,18)(H,17,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JGDABUBLLIOSLM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.06742811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H14N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=CC=C2)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=C1C(=O)OC)NC(=O)C2=CC=CC=C2)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.06742811 22 0 0 0 0 0 0 0 1 -1