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

C25H28BrN3O6S — CID 153490121

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

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide (PubChem CID 153490121) has the molecular formula C25H28BrN3O6S and a molecular weight of 578.49 g/mol. Its IUPAC name is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide
• PubChem CID: 153490121
• Molecular Formula: C25H28BrN3O6S
• Molecular Weight: 578.49 g/mol
• Exact Mass: 577.09
• IUPAC Name: 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide
• SMILES: CNC(=O)C1(n2c(=O)c3cc(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1
• InChI: InChI=1S/C25H28BrN3O6S/c1-27-23(31)25(9-10-25)29-21(30)17-13-20(26)36-22(17)28(24(29)32)14-19(35-15-7-11-34-12-8-15)16-5-3-4-6-18(16)33-2/h3-6,13,15,19H,7-12,14H2,1-2H3,(H,27,31)/t19-/m0/s1
• InChIKey: VWNJEUAYGZNMHL-IBGZPJMESA-N
• XLogP: 3.17
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.49
LogP ≤ 5	3.17
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]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide?

The IUPAC name of 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide (CID 153490121) is 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide is CNC(=O)C1(n2c(=O)c3cc(Br)sc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)CC1.

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

The InChIKey is VWNJEUAYGZNMHL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28BrN3O6S/c1-27-23(31)25(9-10-25)29-21(30)17-13-20(26)36-22(17)28(24(29)32)14-19(35-15-7-11-34-12-8-15)16-5-3-4-6-18(16)33-2/h3-6,13,15,19H,7-12,14H2,1-2H3,(H,27,31)/t19-/m0/s1.

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

1-[6-bromo-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide has a molecular weight of 578.49 g/mol, XLogP of 3.17, 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]-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 153490121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).