697851 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 16 8 7 7 7 7 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 2 3 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 16 17 18 19 19 20 12 14 16 14 16 29 15 17 19 18 20 8 9 21 22 10 23 24 11 25 26 12 27 28 12 13 14 15 17 18 30 20 31 32 1 1 2 1 1 1 3 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 4.6783 6.2619 6.2619 5.2996 8.2619 9.2619 2 2 2.866 2.866 3.732 3.732 4.6783 5.2619 4.9889 6.7619 7.7619 8.2619 9.2619 9.7619 1.788 1.3894 1.3894 1.788 3.2646 2.4675 2.4675 3.2646 6.5719 7.9519 9.5719 10.3819 -1.2916 -2.2189 -0.4869 2.2189 -0.4869 -2.2189 0.0131 -0.9869 0.5131 -1.4869 0.0131 -0.9869 0.3179 -0.4869 1.2684 -1.3529 -1.3529 -2.2189 -0.4869 -1.3529 0.5957 -0.0945 -0.8792 -1.5695 0.9881 0.9881 -1.9618 -1.9618 0.0501 -2.7558 0.0501 -1.3529 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 11 11 13 17 19 12 14 17 19 18 20 12 13 14 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073A0004000000000000000000000000001200000003C400000000000004801E000001E04100000000C08C1DE042C8192C81008BC0715775400A380A4771A3908D811B874C808E06AE0D0B1940088608400E8C8CF1080C00E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)pyrazine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyrazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)pyrazinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12N4OS/c15-7-10-9-3-1-2-4-12(9)20-14(10)18-13(19)11-8-16-5-6-17-11/h5-6,8H,1-4H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BEAKIQPRTWAVNZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.07318219 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12N4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NC=CN=C3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.07318219 20 0 0 0 0 0 0 0 1 3