44142139 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 16 16 8 8 7 7 7 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 3 -1 8 1 1 1 2 2 3 4 5 5 6 6 7 7 7 8 9 9 10 12 12 12 13 13 14 14 17 18 18 19 19 20 20 21 21 23 25 25 25 15 17 16 24 8 8 15 23 16 23 10 24 25 22 11 24 11 13 14 17 15 16 18 19 26 20 27 21 28 22 29 22 30 31 32 33 34 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 2 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 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 6.261 4.4487 8.4821 6.8358 4.4487 3.5827 2.6691 7.5036 3.4782 2 2.5 6.261 5.3147 6.5716 5.3147 4.4487 6.8446 7.5501 5.9038 7.8608 6.2144 7.1929 3.5827 3.5827 2.4612 7.4646 7.9642 5.2971 8.4674 5.8004 3.0457 1.8548 2.3323 3.0677 -2.9803 -0.1756 2.6375 3.1756 -3.1756 -1.6756 -0.0823 2.4313 1.319 0.6609 1.5269 -1.3708 -1.6756 -0.4203 -2.6756 -1.1756 -2.1756 -0.2141 0.324 0.7364 1.2745 1.4807 -2.6756 0.3244 -1.0604 -2.1756 -0.6756 0.1961 0.8643 1.736 -2.9856 -0.9315 -1.6669 -1.1893 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 7 9 9 10 12 12 13 13 14 14 18 19 20 21 15 17 15 23 16 23 10 24 11 24 11 13 17 15 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B0006000000000000000000000000001624000003C400000000000005801FE00001C040C0000000C08855A04B7D1D6185008A7022463670083D0AB718AB82DD83028649A882822E0D9D184240C68800268C8271080C00E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-5-tetrazolyl)thio]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(1-methyltetrazol-5-yl)sulfanyl-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(1-methyltetrazol-5-yl)thio]-5-(4-nitrophenyl)thieno[2,3-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H9N7O2S2/c1-20-14(17-18-19-20)25-13-11-10(6-24-12(11)15-7-16-13)8-2-4-9(5-3-8)21(22)23/h2-7H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XKMWYIMATZNWHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.02591490 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H9N7O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 169 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.02591490 25 0 0 0 0 0 0 0 1 -1