1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)

C203H242Br5FeIN8O17P4PdS3Sn — CID 161024554

About 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)

1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane) (PubChem CID 161024554) has the molecular formula C203H242Br5FeIN8O17P4PdS3Sn and a molecular weight of 4093.70 g/mol. Its IUPAC name is 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)
• PubChem CID: 161024554
• Molecular Formula: C203H242Br5FeIN8O17P4PdS3Sn
• Molecular Weight: 4093.70 g/mol
• Exact Mass: 4086.88
• IUPAC Name: 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)
• SMILES: BrBr.C1CCOC1.C1CO1.CCCC[Sn](CCCC)(CCCC)c1ncco1.CCCc1ccccc1.CCCc1ccccc1Br.CCCc1ccccc1CCI.CCCc1ccccc1CCO.CCCc1ccccc1CCn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21.CCCc1ccccc1CCn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(Br)sc21.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.[Fe].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H35N3O5S.C26H33BrN2O4S.4C18H15P.C15H19BrN2O4S.C11H15I.C11H16O.C9H11Br.C9H12.C4H8O.3C4H9.C3H2NO.C2H4O.Br2.Fe.Pd.Sn/c1-8-11-19-12-9-10-13-20(19)14-16-31-25-21(18(2)22(38-25)23-30-15-17-36-23)24(33)32(27(31)35)29(6,7)26(34)37-28(3,4)5;1-8-11-17-12-9-10-13-18(17)14-15-28-22-19(16(2)20(27)34-22)21(30)29(24(28)32)26(6,7)23(31)33-25(3,4)5;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;2*1-2-5-10-6-3-4-7-11(10)8-9-12;1-2-5-8-6-3-4-7-9(8)10;1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1;3*1-3-4-2;1-2-5-3-4-1;1-2-3-1;1-2;;;/h9-10,12-13,15,17H,8,11,14,16H2,1-7H3;9-10,12-13H,8,11,14-15H2,1-7H3;4*1-15H;1-6H3,(H,17,21);3-4,6-7H,2,5,8-9H2,1H3;3-4,6-7,12H,2,5,8-9H2,1H3;3-4,6-7H,2,5H2,1H3;3-5,7-8H,2,6H2,1H3;1-4H2;3*1,3-4H2,2H3;1-2H;1-2H2
• InChIKey: TYURQSCAFWKRHO-UHFFFAOYSA-N
• XLogP: 46.77
• TPSA: 315.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 244
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4093.70
LogP ≤ 5	46.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)?

The IUPAC name of 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane) (CID 161024554) is 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane).

What is the SMILES notation for 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)?

The canonical SMILES for 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane) is BrBr.C1CCOC1.C1CO1.CCCC[Sn](CCCC)(CCCC)c1ncco1.CCCc1ccccc1.CCCc1ccccc1Br.CCCc1ccccc1CCI.CCCc1ccccc1CCO.CCCc1ccccc1CCn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(-c3ncco3)sc21.CCCc1ccccc1CCn1c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c2c(C)c(Br)sc21.Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12.[Fe].[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 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)?

The InChIKey is TYURQSCAFWKRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S.C26H33BrN2O4S.4C18H15P.C15H19BrN2O4S.C11H15I.C11H16O.C9H11Br.C9H12.C4H8O.3C4H9.C3H2NO.C2H4O.Br2.Fe.Pd.Sn/c1-8-11-19-12-9-10-13-20(19)14-16-31-25-21(18(2)22(38-25)23-30-15-17-36-23)24(33)32(27(31)35)29(6,7)26(34)37-28(3,4)5;1-8-11-17-12-9-10-13-18(17)14-15-28-22-19(16(2)20(27)34-22)21(30)29(24(28)32)26(6,7)23(31)33-25(3,4)5;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;2*1-2-5-10-6-3-4-7-11(10)8-9-12;1-2-5-8-6-3-4-7-9(8)10;1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1;3*1-3-4-2;1-2-5-3-4-1;1-2-3-1;1-2;;;/h9-10,12-13,15,17H,8,11,14,16H2,1-7H3;9-10,12-13H,8,11,14-15H2,1-7H3;4*1-15H;1-6H3,(H,17,21);3-4,6-7H,2,5,8-9H2,1H3;3-4,6-7,12H,2,5,8-9H2,1H3;3-4,6-7H,2,5H2,1H3;3-5,7-8H,2,6H2,1H3;1-4H2;3*1,3-4H2,2H3;1-2H;1-2H2;;;;.

What are the key properties of 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane)?

1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane) has a molecular weight of 4093.70 g/mol, XLogP of 46.77, 51 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-propylbenzene;tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]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;tert-butyl 2-methyl-2-[5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1-[2-(2-propylphenyl)ethyl]thieno[2,3-d]pyrimidin-3-yl]propanoate;1-(2-iodoethyl)-2-propylbenzene;iron;molecular bromine;oxirane;oxolane;palladium;propylbenzene;2-(2-propylphenyl)ethanol;tributyl(1,3-oxazol-2-yl)stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161024554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).