2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron

C98H132Cl3FeN6O24S3 — CID 159155801

About 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron

2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron (PubChem CID 159155801) has the molecular formula C98H132Cl3FeN6O24S3 and a molecular weight of 2036.56 g/mol. Its IUPAC name is 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron.

Molecular Properties

• Compound Name: 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron
• PubChem CID: 159155801
• Molecular Formula: C98H132Cl3FeN6O24S3
• Molecular Weight: 2036.56 g/mol
• Exact Mass: 2033.69
• IUPAC Name: 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron
• SMILES: CC(C)CO.CC(C)CO[C@H](CO)c1ccccc1.CCOC(=O)c1sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c1C.CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OCC(C)C)c1ccccc1.CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C[C@@H](OCC(C)C)c1ccccc1.Cl[Fe](Cl)Cl.c1ccc([C@@H]2CO2)cc1
• InChI: InChI=1S/C30H40N2O7S.C26H32N2O7S.C18H24N2O6S.C12H18O2.C8H8O.C4H10O.3ClH.Fe/c1-10-37-26(34)23-19(4)22-24(33)32(30(8,9)27(35)39-29(5,6)7)28(36)31(25(22)40-23)16-21(38-17-18(2)3)20-14-12-11-13-15-20;1-7-34-23(30)20-16(4)19-21(29)28(26(5,6)24(31)32)25(33)27(22(19)36-20)13-18(35-14-15(2)3)17-11-9-8-10-12-17;1-8-25-14(22)11-9(2)10-12(27-11)19-16(24)20(13(10)21)18(6,7)15(23)26-17(3,4)5;1-10(2)9-14-12(8-13)11-6-4-3-5-7-11;1-2-4-7(5-3-1)8-6-9-8;1-4(2)3-5;;;;/h11-15,18,21H,10,16-17H2,1-9H3;8-12,15,18H,7,13-14H2,1-6H3,(H,31,32);8H2,1-7H3,(H,19,24);3-7,10,12-13H,8-9H2,1-2H3;1-5,8H,6H2;4-5H,3H2,1-2H3;3*1H;/q;;;;;;;;;+3/p-3/t21-;18-;;12-;8-;;;;;/m11.10...../s1
• InChIKey: KJWJYNTUFKHJIA-MQAQAPKJSA-K
• XLogP: 18.31
• TPSA: 392.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.56
LogP ≤ 5	18.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron?

The IUPAC name of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron (CID 159155801) is 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron.

What is the SMILES notation for 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron?

The canonical SMILES for 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron is CC(C)CO.CC(C)CO[C@H](CO)c1ccccc1.CCOC(=O)c1sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c1C.CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)O)c(=O)n2C[C@@H](OCC(C)C)c1ccccc1.CCOC(=O)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)n2C[C@@H](OCC(C)C)c1ccccc1.Cl[Fe](Cl)Cl.c1ccc([C@@H]2CO2)cc1.

What is the InChIKey of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron?

The InChIKey is KJWJYNTUFKHJIA-MQAQAPKJSA-K. The full InChI is InChI=1S/C30H40N2O7S.C26H32N2O7S.C18H24N2O6S.C12H18O2.C8H8O.C4H10O.3ClH.Fe/c1-10-37-26(34)23-19(4)22-24(33)32(30(8,9)27(35)39-29(5,6)7)28(36)31(25(22)40-23)16-21(38-17-18(2)3)20-14-12-11-13-15-20;1-7-34-23(30)20-16(4)19-21(29)28(26(5,6)24(31)32)25(33)27(22(19)36-20)13-18(35-14-15(2)3)17-11-9-8-10-12-17;1-8-25-14(22)11-9(2)10-12(27-11)19-16(24)20(13(10)21)18(6,7)15(23)26-17(3,4)5;1-10(2)9-14-12(8-13)11-6-4-3-5-7-11;1-2-4-7(5-3-1)8-6-9-8;1-4(2)3-5;;;;/h11-15,18,21H,10,16-17H2,1-9H3;8-12,15,18H,7,13-14H2,1-6H3,(H,31,32);8H2,1-7H3,(H,19,24);3-7,10,12-13H,8-9H2,1-2H3;1-5,8H,6H2;4-5H,3H2,1-2H3;3*1H;/q;;;;;;;;;+3/p-3/t21-;18-;;12-;8-;;;;;/m11.10...../s1.

What are the key properties of 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron?

2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron has a molecular weight of 2036.56 g/mol, XLogP of 18.31, 31 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-ethoxycarbonyl-5-methyl-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate;ethyl 5-methyl-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-1-[(2S)-2-(2-methylpropoxy)-2-phenylethyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylate;2-methylpropan-1-ol;(2S)-2-(2-methylpropoxy)-2-phenylethanol;(2R)-2-phenyloxirane;trichloroiron is sourced from PubChem (CID 159155801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).