acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)

C196H233Ag2Br3Cl2F3IN8O27P4PdS3Sn — CID 160941734

About acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)

acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane) (PubChem CID 160941734) has the molecular formula C196H233Ag2Br3Cl2F3IN8O27P4PdS3Sn and a molecular weight of 4288.53 g/mol. Its IUPAC name is acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)
• PubChem CID: 160941734
• Molecular Formula: C196H233Ag2Br3Cl2F3IN8O27P4PdS3Sn
• Molecular Weight: 4288.53 g/mol
• Exact Mass: 4280.73
• IUPAC Name: acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)
• SMILES: C1CCOC1.CC#N.CC(C)I.CC(C)O[C@H](CO)c1ccccc1.CCCC[Sn](CCCC)(CCCC)c1ncco1.CCOC(=O)[C@@H](O)c1ccccc1.CCOC(=O)[C@@H](OC(C)C)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OC(C)C)c1ccccc1.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C[C@@H](OC(C)C)c1ccccc1.ClCCl.O=C(O)C(F)(F)F.O=[Ag].[Ag].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H33BrN2O5S.C22H25BrN2O5S.4C18H15P.C15H19BrN2O4S.C13H18O3.C11H16O2.C10H12O3.C4H8O.3C4H9.C3H7I.C3H2NO.C2HF3O2.C2H3N.CH2Cl2.2Ag.O.Pd.Sn/c1-15(2)33-18(17-12-10-9-11-13-17)14-28-22-19(16(3)20(27)35-22)21(30)29(24(28)32)26(7,8)23(31)34-25(4,5)6;1-12(2)30-15(14-9-7-6-8-10-14)11-24-19-16(13(3)17(23)31-19)18(26)25(21(24)29)22(4,5)20(27)28;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4;1-4-15-13(14)12(16-10(2)3)11-8-6-5-7-9-11;1-9(2)13-11(8-12)10-6-4-3-5-7-10;1-2-13-10(12)9(11)8-6-4-3-5-7-8;1-2-4-5-3-1;3*1-3-4-2;1-3(2)4;1-2-5-3-4-1;3-2(4,5)1(6)7;1-2-3;2-1-3;;;;;/h9-13,15,18H,14H2,1-8H3;6-10,12,15H,11H2,1-5H3,(H,27,28);4*1-15H;1-6H3,(H,17,21);5-10,12H,4H2,1-3H3;3-7,9,11-12H,8H2,1-2H3;3-7,9,11H,2H2,1H3;1-4H2;3*1,3-4H2,2H3;3H,1-2H3;1-2H;(H,6,7);1H3;1H2;;;;;/t18-;15-;;;;;;12-;11-;9-;;;;;;;;;;;;;;/m11.....010............../s1
• InChIKey: KCMNLXKNJAGFFU-LNBYXMGSSA-N
• XLogP: 42.46
• TPSA: 476.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 50
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4288.53
LogP ≤ 5	42.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)?

The IUPAC name of acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane) (CID 160941734) is acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane).

What is the SMILES notation for acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)?

The canonical SMILES for acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane) is C1CCOC1.CC#N.CC(C)I.CC(C)O[C@H](CO)c1ccccc1.CCCC[Sn](CCCC)(CCCC)c1ncco1.CCOC(=O)[C@@H](O)c1ccccc1.CCOC(=O)[C@@H](OC(C)C)c1ccccc1.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OC(C)C)c1ccccc1.Cc1c(Br)sc2c1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C[C@@H](OC(C)C)c1ccccc1.ClCCl.O=C(O)C(F)(F)F.O=[Ag].[Ag].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)?

The InChIKey is KCMNLXKNJAGFFU-LNBYXMGSSA-N. The full InChI is InChI=1S/C26H33BrN2O5S.C22H25BrN2O5S.4C18H15P.C15H19BrN2O4S.C13H18O3.C11H16O2.C10H12O3.C4H8O.3C4H9.C3H7I.C3H2NO.C2HF3O2.C2H3N.CH2Cl2.2Ag.O.Pd.Sn/c1-15(2)33-18(17-12-10-9-11-13-17)14-28-22-19(16(3)20(27)35-22)21(30)29(24(28)32)26(7,8)23(31)34-25(4,5)6;1-12(2)30-15(14-9-7-6-8-10-14)11-24-19-16(13(3)17(23)31-19)18(26)25(21(24)29)22(4,5)20(27)28;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-8-10(23-9(7)16)17-13(21)18(11(8)19)15(5,6)12(20)22-14(2,3)4;1-4-15-13(14)12(16-10(2)3)11-8-6-5-7-9-11;1-9(2)13-11(8-12)10-6-4-3-5-7-10;1-2-13-10(12)9(11)8-6-4-3-5-7-8;1-2-4-5-3-1;3*1-3-4-2;1-3(2)4;1-2-5-3-4-1;3-2(4,5)1(6)7;1-2-3;2-1-3;;;;;/h9-13,15,18H,14H2,1-8H3;6-10,12,15H,11H2,1-5H3,(H,27,28);4*1-15H;1-6H3,(H,17,21);5-10,12H,4H2,1-3H3;3-7,9,11-12H,8H2,1-2H3;3-7,9,11H,2H2,1H3;1-4H2;3*1,3-4H2,2H3;3H,1-2H3;1-2H;(H,6,7);1H3;1H2;;;;;/t18-;15-;;;;;;12-;11-;9-;;;;;;;;;;;;;;/m11.....010............../s1.

What are the key properties of acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)?

acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane) has a molecular weight of 4288.53 g/mol, XLogP of 42.46, 50 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[(2S)-2-phenyl-2-propan-2-yloxyethyl]thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoate;tert-butyl 2-(6-bromo-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-2-methylpropanoate;dichloromethane;ethyl (2S)-2-hydroxy-2-phenylacetate;ethyl (2S)-2-phenyl-2-propan-2-yloxyacetate;2-iodopropane;oxolane;oxosilver;palladium;(2S)-2-phenyl-2-propan-2-yloxyethanol;silver;tributyl(1,3-oxazol-2-yl)stannane;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane) is sourced from PubChem (CID 160941734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).