646525 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 16 8 8 8 8 7 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 1 2 2 5 5 6 7 7 8 9 9 9 10 10 11 12 12 13 13 14 14 14 15 15 17 18 19 19 19 20 21 22 22 23 23 24 3 4 7 10 21 24 16 20 20 8 11 16 11 33 34 12 13 15 17 25 18 26 17 18 19 16 27 28 29 30 31 32 21 22 23 35 24 36 37 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 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 4.5778 3.618 5.5778 3.5778 3.4901 4.8913 4.5778 3.7688 6.3379 4.5778 5.3869 3.7118 5.4439 4.5778 5.0778 4.0778 3.7118 5.4439 4.5778 3.8968 3.309 2.309 2 2.809 3.1749 5.9808 5.4423 3.1749 5.9808 3.9578 4.5778 5.1978 6.7987 6.4668 1.9446 1.4103 2.809 -1.3046 4.7168 -1.3046 -1.3046 2.0432 3.0613 -0.3046 0.2832 -0.0259 -2.3046 0.2832 -2.8046 -2.8046 -4.3046 1.2342 1.2342 -3.8046 -3.8046 -5.3046 2.9568 3.7658 3.7658 4.7168 5.3046 -2.4946 -2.4946 1.7358 -4.1146 -4.1146 -5.3046 -5.9246 -5.3046 0.389 -0.6323 3.2642 4.9084 5.9246 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 10 10 11 12 13 14 14 15 21 22 23 21 24 8 11 16 12 13 15 17 18 17 18 16 22 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 558 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371C073380060000000000000000000000000016240000030000000000000000001F000001E04184000000C0085DA00B3BD9040040AAE0222F26870D30C92242A105C9839366CD80C2632A475588ABF20B6D80928A9878880000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-1-(p-tolylsulfonyl)pyrazol-3-yl] thiophene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-thiophenecarboxylic acid [5-amino-1-(4-methylphenyl)sulfonyl-3-pyrazolyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-azanyl-1-(4-methylphenyl)sulfonyl-pyrazol-3-yl] thiophene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiophene-2-carboxylic acid (5-amino-1-tosyl-pyrazol-3-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H13N3O4S2/c1-10-4-6-11(7-5-10)24(20,21)18-13(16)9-14(17-18)22-15(19)12-3-2-8-23-12/h2-9H,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNWCFVBOMNJREB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.03474825 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H13N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CS3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC(=N2)OC(=O)C3=CC=CS3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 363.03474825 24 0 0 0 0 0 0 0 1 -1