44202235 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 16 16 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 22 23 23 24 24 25 8 9 20 22 10 10 11 30 17 24 7 8 10 9 14 12 15 13 26 27 19 20 17 28 29 16 31 18 32 18 33 21 34 22 35 36 23 37 38 25 39 25 40 41 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 37 38 39 40 41 4.6783 7.8007 5.9674 4.3211 3.6067 4.6783 3.732 5.2619 3.732 4.9889 4.6318 6.2619 3.9639 2.866 2.866 2 4.2746 2 6.8497 6.8497 5.2531 7.8007 5.5637 3.9174 4.8959 5.1787 5.0143 3.417 3.5814 3.7144 2.866 2.866 1.4631 1.4631 6.6581 6.6581 5.6671 8.3023 6.1704 3.5033 5.0885 -3.8277 -2.523 -1.0615 -0.5234 2.8662 -2.2182 -2.523 -3.023 -3.523 -1.2677 0.4271 -3.023 1.1714 -2.023 -4.023 -2.523 2.1219 -3.523 -3.832 -2.214 2.3282 -3.523 3.2787 3.8168 4.023 0.1351 0.915 1.4634 0.6835 -0.6513 -1.403 -4.643 -2.213 -3.833 -4.4216 -1.6243 1.8667 -3.8874 3.4065 4.2782 4.6123 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 5 5 6 6 7 7 9 12 12 14 15 16 17 19 21 23 24 8 9 20 22 17 24 7 8 9 14 15 19 20 16 18 18 21 22 23 25 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 461 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 1 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 00000371E07B20006000000000000000000000000001224000003C400000000000004801FE00001E04100000000C08C5DE04BC81D2C81008AC03357754008380A0350A3048D8B93864D80820F2E0D591842108609600E8C9071888C08E80000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-pyridyl)ethyl]-2-(3-thienyl)benzothiophene-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-pyridinyl)ethyl]-2-(3-thiophenyl)-1-benzothiophene-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-pyridin-2-ylethyl)-2-thiophen-3-yl-1-benzothiophene-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-pyridin-2-ylethyl)-2-thiophen-3-yl-1-benzothiophene-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-pyridin-2-ylethyl)-2-thiophen-3-yl-1-benzothiophene-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-pyridyl)ethyl]-2-(3-thienyl)benzothiophene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H16N2OS2/c23-20(22-11-8-15-5-3-4-10-21-15)18-16-6-1-2-7-17(16)25-19(18)14-9-12-24-13-14/h1-7,9-10,12-13H,8,11H2,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DTEISYJPAVHQHE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.07040549 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H16N2OS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C(S2)C3=CSC=C3)C(=O)NCCC4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C(S2)C3=CSC=C3)C(=O)NCCC4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.07040549 25 0 0 0 0 0 0 0 1 -1