tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one

C58H72Br2N4O13S2 — CID 157247507

About tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one

tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one (PubChem CID 157247507) has the molecular formula C58H72Br2N4O13S2 and a molecular weight of 1257.17 g/mol. Its IUPAC name is tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one.

Molecular Properties

• Compound Name: tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one
• PubChem CID: 157247507
• Molecular Formula: C58H72Br2N4O13S2
• Molecular Weight: 1257.17 g/mol
• Exact Mass: 1254.29
• IUPAC Name: tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one
• SMILES: 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)OC(C)(C)C)c(=O)n2CC(OC1CCC(=O)CC1)c1ccccc1.O=C1CCC(OC(CO)c2ccccc2)CC1
• InChI: InChI=1S/C29H35BrN2O6S.C15H19BrN2O4S.C14H18O3/c1-17-22-24(34)32(29(5,6)26(35)38-28(2,3)4)27(36)31(25(22)39-23(17)30)16-21(18-10-8-7-9-11-18)37-20-14-12-19(33)13-15-20;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;15-10-14(11-4-2-1-3-5-11)17-13-8-6-12(16)7-9-13/h7-11,20-21H,12-16H2,1-6H3;1-6H3,(H,17,21);1-5,13-15H,6-10H2
• InChIKey: AVYKWVOFTGFOEW-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 224.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.17
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one?

The IUPAC name of tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one (CID 157247507) is tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one.

What is the SMILES notation for tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one?

The canonical SMILES for tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one is 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)OC(C)(C)C)c(=O)n2CC(OC1CCC(=O)CC1)c1ccccc1.O=C1CCC(OC(CO)c2ccccc2)CC1.

What is the InChIKey of tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one?

The InChIKey is AVYKWVOFTGFOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O6S.C15H19BrN2O4S.C14H18O3/c1-17-22-24(34)32(29(5,6)26(35)38-28(2,3)4)27(36)31(25(22)39-23(17)30)16-21(18-10-8-7-9-11-18)37-20-14-12-19(33)13-15-20;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;15-10-14(11-4-2-1-3-5-11)17-13-8-6-12(16)7-9-13/h7-11,20-21H,12-16H2,1-6H3;1-6H3,(H,17,21);1-5,13-15H,6-10H2.

What are the key properties of tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one?

tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one has a molecular weight of 1257.17 g/mol, XLogP of 10.79, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-bromo-5-methyl-2,4-dioxo-1-[2-(4-oxocyclohexyl)oxy-2-phenylethyl]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;4-(2-hydroxy-1-phenylethoxy)cyclohexan-1-one is sourced from PubChem (CID 157247507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).