20890249 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 17 16 8 8 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 2 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 17 18 14 7 12 19 33 19 6 8 24 7 20 21 9 10 22 23 11 13 14 15 12 25 19 26 27 28 16 17 29 18 30 18 31 32 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 2 6.3776 8.6291 8.448 4.5981 4.5981 5.4641 3.732 5.5686 3.732 6.5468 7.0468 4.8255 2.866 4.5981 2.866 4.5981 3.732 8.0413 4.386 3.9875 3.52 3.1215 5.135 6.799 5.2404 4.3647 4.4106 5.135 2.3291 5.135 3.732 9.2457 -1.3318 1.2614 2.7091 0.9865 0.1682 1.1682 1.6682 -0.3318 2.6627 -1.3318 2.8706 2.0046 3.3318 -1.8318 -1.8318 -2.8318 -2.8318 -3.3318 1.9 1.7508 1.0605 0.2508 -0.4395 -0.1418 3.437 3.7926 3.7467 2.8711 -1.5218 -3.1418 -3.1418 -3.9518 2.6443 8 8 8 8 8 8 8 8 8 8 8 2 2 7 9 10 10 11 14 15 16 17 7 12 9 11 14 15 12 16 17 18 18 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 316 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300044000000000000000000000000012000000030000000000000000001C000001E06100800000C02C1D824320982C002088C0220D20800830080240D10488899080EC8082632A1971184710864C001A8998798C8000E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-chlorophenyl)methylamino]methyl]-4-methyl-thiophene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-chlorophenyl)methylamino]methyl]-4-methyl-2-thiophenecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-chlorophenyl)methylamino]methyl]-4-methylthiophene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-chlorophenyl)methylamino]methyl]-4-methyl-thiophene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-chlorobenzyl)amino]methyl]-4-methyl-2-thenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14ClNO2S/c1-9-6-12(14(17)18)19-13(9)8-16-7-10-4-2-3-5-11(10)15/h2-6,16H,7-8H2,1H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COMQTMXFBHBPGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.0433776 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14ClNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1)C(=O)O)CNCC2=CC=CC=C2Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=C1)C(=O)O)CNCC2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.0433776 19 0 0 0 0 0 0 0 1 -1