1930867 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 38 39 40 41 42 16 8 8 8 7 7 7 7 6 6 6 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 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 16 17 18 18 18 19 19 20 20 21 21 21 22 22 22 12 17 23 24 26 9 10 12 23 26 41 24 26 42 25 11 16 13 18 13 19 14 27 15 25 17 21 28 29 30 22 31 32 33 20 34 23 24 35 36 37 38 39 40 1 1 2 2 2 1 1 1 1 1 1 1 1 1 3 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 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 35 36 37 38 39 40 41 42 4.5691 7.0799 5.3479 8.812 4.8479 7.9459 7.0799 2.0845 4.5388 5.8479 5.3479 4.2601 6.1569 3.2601 2.9511 3.5878 3.7601 6.4356 5.3479 6.2139 2 3.7601 7.0799 6.2139 2.6723 7.9459 6.7465 3.3962 2.9981 3.7794 6.9372 6.8001 5.934 4.8109 2.1916 1.4103 1.8084 4.3801 3.7601 3.1401 8.4829 7.0799 2.6656 -0.6334 -3.6334 -3.6334 0.9055 -2.1334 -3.6334 0.0965 -0.0456 0.9055 -0.6334 1.7145 -0.0456 1.7145 2.6656 -0.3546 3.2534 1.7145 -1.6334 -2.1334 2.9746 4.2534 -1.6334 -3.1334 0.9055 -3.1334 -0.2372 0.2351 -0.5462 -0.9442 1.3501 2.2161 2.0789 -1.9434 3.5642 3.1662 2.3849 4.2534 4.8734 4.2534 -1.8234 -4.2534 8 8 8 8 8 8 8 8 8 8 1 1 5 5 9 10 11 12 14 15 12 17 9 10 11 13 13 14 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 705 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 2 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 00000371E07BB0004000000000000000000000000001624000002C000000000000000001E000001E04100000000C0881DE00338193CC1008BC0725725400A380A0610A380098313064D888A0EAE8D191840008688522E8C98F1000000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethyl-3-[(2,4,6-trioxohexahydropyrimidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethyl-thiophene-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1-pyrrolyl]-4,5-dimethyl-3-thiophenecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethyl-3-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4,5-dimethyl-thiophene-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2,5-dimethyl-3-[(2,4,6-triketohexahydropyrimidin-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethyl-thiophene-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16N4O3S/c1-8-5-12(6-13-15(23)20-18(25)21-16(13)24)10(3)22(8)17-14(7-19)9(2)11(4)26-17/h5-6H,1-4H3,(H2,20,21,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ULYMHXZNQJXOGF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.09431156 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16N4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=C(C(=C(S2)C)C)C#N)C)C=C3C(=O)NC(=O)NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(N1C2=C(C(=C(S2)C)C)C#N)C)C=C3C(=O)NC(=O)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.09431156 26 0 0 0 0 0 0 0 1 -1