9580508 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 16 8 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 3 -1 8 1 1 1 2 2 3 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 20 20 21 22 9 11 10 18 8 8 6 17 31 15 17 22 20 10 12 14 13 15 13 23 24 16 25 26 18 27 19 28 21 29 21 22 30 32 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 6 -1 5 15 11 26 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 5.2463 3.0827 13.0881 12.2221 8.7579 7.8919 10.49 12.2221 4.5772 3.5827 6.1599 5.0772 6.0554 2.9136 7.0259 2 9.624 2.1045 9.624 11.356 10.49 11.356 4.825 6.5161 3.0424 7.0259 1.4631 1.6438 9.087 10.49 8.7579 11.893 -1.0967 -1.3242 0.31 1.81 -1.19 -0.69 -1.19 0.81 -0.3536 -0.4581 -0.69 0.5124 0.3045 0.285 -1.19 -0.1217 -0.69 -1.1162 0.31 0.31 0.81 -0.69 1.0788 0.7194 0.8915 -1.81 0.1883 -1.5311 0.62 1.43 -1.81 -1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 7 7 9 10 11 12 14 16 17 19 20 20 9 11 10 18 17 22 12 14 13 13 16 18 19 21 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 418 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B0006000000000000000000000000001224000002C000000000000000001F800001C041C0000000808C55204BDF1927A5008A500366767009384A9311A307CD83838749A8860E2E09191942008609882E8C8271080800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-nitro-N-[(E)-[5-(2-thienyl)-2-thienyl]methyleneamino]pyridin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-nitro-N-[(E)-(5-thiophen-2-yl-2-thiophenyl)methylideneamino]-2-pyridinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-nitro-<I>N</I>-[(<I>E</I>)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyridin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-nitro-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyridin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-nitro-N-[(E)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]pyridin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-nitro-2-pyridyl)-[(E)-[5-(2-thienyl)-2-thienyl]methyleneamino]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H10N4O2S2/c19-18(20)10-3-6-14(15-8-10)17-16-9-11-4-5-13(22-11)12-2-1-7-21-12/h1-9H,(H,15,17)/b16-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XDRGLXMDXCLMDW-CXUHLZMHSA-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 2021.05.07 330.02451792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H10N4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CSC(=C1)C2=CC=C(S2)C=NNC3=NC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CSC(=C1)C2=CC=C(S2)/C=N/NC3=NC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 140 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.02451792 22 0 0 0 1 1 0 0 1 -1