methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate

C26H29BrN2O7S — CID 153490116

About methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate

methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 153490116) has the molecular formula C26H29BrN2O7S and a molecular weight of 593.50 g/mol. Its IUPAC name is methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate
• PubChem CID: 153490116
• Molecular Formula: C26H29BrN2O7S
• Molecular Weight: 593.50 g/mol
• Exact Mass: 592.09
• IUPAC Name: methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate
• SMILES: COC(=O)C1(n2c(OCC(OC3CCOCC3)c3ccccc3OC)nc3sc(Br)c(C)c3c2=O)CC1
• InChI: InChI=1S/C26H29BrN2O7S/c1-15-20-22(37-21(15)27)28-25(29(23(20)30)26(10-11-26)24(31)33-3)35-14-19(36-16-8-12-34-13-9-16)17-6-4-5-7-18(17)32-2/h4-7,16,19H,8-14H2,1-3H3
• InChIKey: BOLZUCIEAZGSNW-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 98.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.50
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate?

The IUPAC name of methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate (CID 153490116) is methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate is COC(=O)C1(n2c(OCC(OC3CCOCC3)c3ccccc3OC)nc3sc(Br)c(C)c3c2=O)CC1.

What is the InChIKey of methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate?

The InChIKey is BOLZUCIEAZGSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O7S/c1-15-20-22(37-21(15)27)28-25(29(23(20)30)26(10-11-26)24(31)33-3)35-14-19(36-16-8-12-34-13-9-16)17-6-4-5-7-18(17)32-2/h4-7,16,19H,8-14H2,1-3H3.

What are the key properties of methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate?

methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 593.50 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[6-bromo-2-[2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethoxy]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 153490116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).