53383642 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 16 8 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 15 20 11 6 7 10 8 9 11 15 36 37 8 21 22 9 23 24 25 26 27 28 13 14 12 15 18 16 29 17 30 19 31 19 32 20 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 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 2.5 5.3147 4.4487 4.4487 4.2213 3.5827 5.3147 3.5827 5.3147 4.4487 4.4487 3.5827 5.3147 3.5827 3.4782 5.3147 3.5827 2.6691 4.4487 2 3.3706 2.9721 5.9253 5.5268 2.9721 3.3706 5.5268 5.9253 5.8517 3.0457 5.8517 3.0457 2.5402 4.4487 1.3834 4.0924 4.811 -3.3174 -2.115 1.385 -0.6149 -3.7786 0.8851 0.8851 -0.1149 -0.1149 2.385 -1.615 -2.115 2.885 2.885 -3.1095 3.885 3.885 -1.7082 4.385 -2.4514 1.4677 0.7774 0.7774 1.4677 -0.0073 -0.6976 -0.6976 -0.0073 2.575 2.575 4.195 4.195 -1.1018 5.005 -2.3866 -4.385 -3.587 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 12 12 13 14 16 17 18 15 20 13 14 15 18 16 17 19 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 338 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07320004000000000000000000000000001200000003C400000000000000001C000001E04100000000C08C5D804B0C1834000088C0225525000830080650A114888190864C808603AE0D591942188608600E8C9C71000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-amino-3-thienyl)-(4-phenylpiperazin-1-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-amino-3-thiophenyl)-(4-phenyl-1-piperazinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-aminothiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-aminothiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-azanylthiophen-3-yl)-(4-phenylpiperazin-1-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-amino-3-thienyl)-(4-phenylpiperazino)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H17N3OS/c16-14-13(6-11-20-14)15(19)18-9-7-17(8-10-18)12-4-2-1-3-5-12/h1-6,11H,7-10,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VEZKIDOGGPMIOH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.10923335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H17N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(SC=C3)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(SC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.10923335 20 0 0 0 0 0 0 0 1 -1