70231344 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 38 39 16 8 8 8 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 1 1 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 15 15 16 16 18 18 19 19 20 21 22 22 22 11 14 17 36 17 21 14 21 32 7 8 12 23 9 24 25 11 26 27 10 28 29 11 13 15 16 14 17 18 30 19 31 20 33 20 34 35 22 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 6 7 8 12 23 3 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 38 39 7.2764 6.9192 8.5655 8.86 8.86 4.5981 4.5981 5.4641 5.4641 6.3301 6.3301 3.732 7.2764 7.86 3.732 2.866 7.587 2.866 2 2 9.36 10.36 4.0611 4.386 3.9875 5.0656 5.8626 5.8626 5.0656 4.269 2.866 9.17 2.866 1.4631 1.4631 7.1118 10.36 10.98 10.36 -1.0992 2.2051 1.667 -2.0265 -0.2944 -0.7944 0.2056 -1.2944 0.7056 0.2056 -0.7944 -1.2944 0.5103 -0.2944 -2.2944 -0.7944 1.4608 -2.7944 -1.2944 -2.2944 -1.1605 -1.1605 -0.4844 0.7882 0.0979 -1.7694 -1.7694 1.1805 1.1805 -2.6044 -0.1744 0.2425 -3.4144 -0.9844 -2.6044 2.7944 -1.7805 -1.1605 -0.5405 8 8 3 8 8 8 8 8 8 8 8 8 1 1 6 10 10 12 12 13 15 16 18 19 11 14 12 11 13 15 16 14 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 436 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000012000000030600000000000004801C000001E04100800000D0081D800328982C002088C0221D25800830080650819088811004CC808263AE0959184718866D401E8D94798C8E08E80000000000000008000010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetamido-6-phenyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetamido-6-phenyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17NO3S/c1-10(19)18-16-15(17(20)21)13-8-7-12(9-14(13)22-16)11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,18,19)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OZUDIUQMNQAXNA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=C(C2=C(S1)CC(CC2)C3=CC=CC=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=C(C2=C(S1)CC(CC2)C3=CC=CC=C3)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.09291458 22 1 0 1 0 0 0 0 1 -1