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

C28H29N3O7S — CID 164854894

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

methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate (PubChem CID 164854894) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate
• PubChem CID: 164854894
• Molecular Formula: C28H29N3O7S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(-n2c(=O)c3c(C)csc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)n1
• InChI: InChI=1S/C28H29N3O7S/c1-17-16-39-26-24(17)25(32)31(23-10-6-8-20(29-23)27(33)36-3)28(34)30(26)15-22(38-18-11-13-37-14-12-18)19-7-4-5-9-21(19)35-2/h4-10,16,18,22H,11-15H2,1-3H3/t22-/m0/s1
• InChIKey: WMLTYEDCLFUPSD-QFIPXVFZSA-N
• XLogP: 3.65
• TPSA: 110.88 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate (CID 164854894) is methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-n2c(=O)c3c(C)csc3n(C[C@H](OC3CCOCC3)c3ccccc3OC)c2=O)n1.

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

The InChIKey is WMLTYEDCLFUPSD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-17-16-39-26-24(17)25(32)31(23-10-6-8-20(29-23)27(33)36-3)28(34)30(26)15-22(38-18-11-13-37-14-12-18)19-7-4-5-9-21(19)35-2/h4-10,16,18,22H,11-15H2,1-3H3/t22-/m0/s1.

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

methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate has a molecular weight of 551.62 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 164854894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).