24879192 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 53 16 8 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 1 1 1 125 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 16 17 18 18 19 19 20 17 13 15 12 6 8 9 7 12 29 7 21 22 23 24 10 25 26 11 27 28 30 31 32 33 34 35 13 16 15 16 17 18 36 19 20 37 20 38 39 1 1 1 2 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 1 1 1 1 2 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 2.866 4.6783 6.7619 9.2619 6.7619 8.2619 7.7619 9.7619 9.7619 10.7619 10.7619 6.2619 5.2619 3.732 3.732 4.6783 2.866 2.866 2 2 7.6793 8.3695 8.3445 7.6542 9.1793 9.8695 9.8695 9.1793 6.4519 10.7619 11.3819 10.7619 10.7619 11.3819 10.7619 4.8709 2.866 1.4631 1.4631 2.299 -0.5057 1.1651 -1.433 -0.567 -1.433 -0.567 -2.299 -0.567 -2.299 -0.567 0.299 0.299 0.799 -0.201 1.1038 1.299 -0.701 0.799 -0.201 -1.6451 -2.0436 -0.3549 0.0436 -2.5111 -2.9096 0.0436 -0.3549 -1.1039 -2.919 -2.299 -1.679 -1.187 -0.567 0.053 1.6931 -1.321 1.109 -0.511 8 8 8 8 8 8 8 8 8 8 2 2 13 14 14 14 15 17 18 19 13 15 16 15 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073200040020000000000000000000000012000000030000000000000004801F000001E04300000000C00C3D8043201C3C000088C02215210008300802408104888990804C8086032A09511942108609600A889871888808E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-benzothiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-1-benzothiophene-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(diethylamino)ethyl]-4-(<SUP>125</SUP>I)iodanyl-1-benzothiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-1-benzothiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-1-benzothiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(diethylamino)ethyl]-4-(125I)iodanyl-benzothiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H19IN2OS/c1-3-18(4-2)9-8-17-15(19)14-10-11-12(16)6-5-7-13(11)20-14/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,19)/i16-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPRHDCZOUZAGMK-RFLHHMENSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.02644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H19IN2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCNC(=O)C1=CC2=C(S1)C=CC=C2I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCNC(=O)C1=CC2=C(S1)C=CC=C2[125I] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.02644 20 0 0 0 0 0 0 1 1 -1