5076668 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 40 41 42 43 44 45 46 47 48 49 50 51 16 8 8 8 7 6 6 6 6 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 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 10 11 12 13 13 13 14 14 14 15 15 15 16 16 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 11 17 18 44 18 19 17 19 43 7 8 9 27 13 14 15 10 28 29 11 30 31 12 32 33 12 16 34 35 36 37 38 39 40 41 42 17 18 20 21 22 23 45 24 46 25 26 25 47 48 49 50 51 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 6 7 8 9 27 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 40 41 42 43 44 45 46 47 48 49 50 51 6.4103 6.0531 7.6995 7.9939 7.9939 3.732 2.866 3.732 4.5981 4.5981 5.4641 5.4641 2 2.366 3.366 6.4103 6.9939 6.721 8.4939 9.4939 9.9939 9.9939 10.9939 10.9939 11.4939 11.4939 3.1951 3.52 3.1215 4.1996 4.9966 4.9966 4.1996 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 8.3039 6.2458 9.6839 9.6839 11.3039 12.1139 10.957 11.8039 12.0309 -1.0501 2.2542 1.7161 -1.9774 -0.2454 -0.7454 -1.2454 0.2546 -1.2454 0.7546 -0.7454 0.2546 -1.7454 -0.3794 -2.1114 0.5593 -0.2454 1.5098 -1.1114 -1.1114 -1.9774 -0.2454 -1.9774 -0.2454 -1.1114 -2.8435 -0.4354 0.8372 0.1469 -1.7204 -1.7204 1.2296 1.2296 -1.2085 -2.0554 -2.2823 -0.0694 0.1576 -0.6894 -2.4214 -2.6484 -1.8014 0.2915 2.8435 -2.5144 0.2915 0.2915 -1.1114 -3.1535 -3.3804 -2.5335 8 8 3 8 8 8 8 8 8 8 8 8 1 1 6 11 12 16 20 20 21 22 23 24 11 17 7 12 16 17 21 22 23 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000012000000030600000000000004801C000001E04100800000F0081D800328982C002088C0221D25800830080650819088811004CC808263AE0959184718866C401E8D9C798C8E08F80000200000000008000050000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-tert-butyl-2-[(3-methylbenzoyl)amino]-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 6-tert-butyl-2-[[(3-methylphenyl)-oxomethyl]amino]-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 6-<I>tert</I>-butyl-2-[(3-methylbenzoyl)amino]-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 6-tert-butyl-2-[(3-methylbenzoyl)amino]-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 6-tert-butyl-2-[(3-methylphenyl)carbonylamino]-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 6-tert-butyl-2-(m-toluoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25NO3S/c1-12-6-5-7-13(10-12)18(23)22-19-17(20(24)25)15-9-8-14(21(2,3)4)11-16(15)26-19/h5-7,10,14H,8-9,11H2,1-4H3,(H,22,23)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PCNSCBPCKJXMFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.15551483 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 371.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)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 2021.05.07 371.15551483 26 1 0 1 0 0 0 0 1 -1