25237301 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 16 8 7 7 7 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 2 3 3 3 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 11 13 14 14 15 15 15 16 17 17 18 7 13 12 4 12 24 10 16 18 7 8 11 12 13 19 10 14 16 15 20 21 22 23 17 25 26 27 28 29 18 30 31 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 -1 3 10 9 15 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 5.4071 5.4641 3.732 3.732 3.732 3.7891 4.5981 4.0981 2.866 2.866 2.838 4.5981 5.0981 2 2 3.732 2 2.866 3.7336 2.6464 2.2484 3.0296 5.4625 3.1951 1.4631 2.31 1.4631 1.69 4.269 1.4631 2.866 2.8184 0.7306 0.7306 -0.2694 -3.2694 2.8184 2.2306 3.7694 -1.7694 -0.7694 2.5094 1.2306 3.7694 -2.2694 -0.2694 -2.2694 -3.2694 -3.7694 4.271 3.099 2.3178 1.9197 4.271 1.0406 -1.9594 0.2675 0.0406 -0.8064 -1.9594 -3.5794 -4.3894 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 8 9 9 14 17 7 13 16 18 7 8 13 14 16 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 332 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07320004000000000000000000000000001200000002C000000000000000001E000001E04180000000C08C5DA04BE81926A1008AC03317754009380A0350A305AD8393864D80820F2E09591842108608800E8C9071800000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(E)-1-(3-pyridyl)ethylideneamino]thiophene-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(E)-1-(3-pyridinyl)ethylideneamino]-2-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-<I>N</I>-[(<I>E</I>)-1-pyridin-3-ylethylideneamino]thiophene-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(E)-1-pyridin-3-ylethylideneamino]thiophene-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(E)-1-pyridin-3-ylethylideneamino]thiophene-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[(E)-1-(3-pyridyl)ethylideneamino]thiophene-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H13N3OS/c1-9-5-7-18-12(9)13(17)16-15-10(2)11-4-3-6-14-8-11/h3-8H,1-2H3,(H,16,17)/b15-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFKQFMTXGRAMIT-XNTDXEJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.07793322 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H13N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)C(=O)NN=C(C)C2=CN=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)C(=O)N/N=C(\C)/C2=CN=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.07793322 18 0 0 0 1 1 0 0 1 -1