1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide

C27H32BrN3O6S — CID 146304245

About 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide (PubChem CID 146304245) has the molecular formula C27H32BrN3O6S and a molecular weight of 606.54 g/mol. Its IUPAC name is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
• PubChem CID: 146304245
• Molecular Formula: C27H32BrN3O6S
• Molecular Weight: 606.54 g/mol
• Exact Mass: 605.12
• IUPAC Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C2(C(N)=O)CCCC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1
• InChI: InChI=1S/C27H32BrN3O6S/c1-16-21-23(32)31(27(25(29)33)11-5-6-12-27)26(34)30(24(21)38-22(16)28)15-20(37-17-9-13-36-14-10-17)18-7-3-4-8-19(18)35-2/h3-4,7-8,17,20H,5-6,9-15H2,1-2H3,(H2,29,33)/t20-/m0/s1
• InChIKey: LRUBWGLNPKUKLL-FQEVSTJZSA-N
• XLogP: 4.00
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?

The IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide (CID 146304245) is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is COc1ccccc1[C@H](Cn1c(=O)n(C2(C(N)=O)CCCC2)c(=O)c2c(C)c(Br)sc21)OC1CCOCC1.

What is the InChIKey of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?

The InChIKey is LRUBWGLNPKUKLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32BrN3O6S/c1-16-21-23(32)31(27(25(29)33)11-5-6-12-27)26(34)30(24(21)38-22(16)28)15-20(37-17-9-13-36-14-10-17)18-7-3-4-8-19(18)35-2/h3-4,7-8,17,20H,5-6,9-15H2,1-2H3,(H2,29,33)/t20-/m0/s1.

What are the key properties of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide?

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide has a molecular weight of 606.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 146304245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).