ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate

C29H35BrN2O7S — CID 166568536

About ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate

ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate (PubChem CID 166568536) has the molecular formula C29H35BrN2O7S and a molecular weight of 635.58 g/mol. Its IUPAC name is ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate
• PubChem CID: 166568536
• Molecular Formula: C29H35BrN2O7S
• Molecular Weight: 635.58 g/mol
• Exact Mass: 634.13
• IUPAC Name: ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate
• SMILES: CCOC(=O)CC1CC(n2c(=O)c3c(C)c(Br)sc3n(C[C@@H](OC3CCOCC3)c3ccccc3OC)c2=O)C1
• InChI: InChI=1S/C29H35BrN2O7S/c1-4-38-24(33)15-18-13-19(14-18)32-27(34)25-17(2)26(30)40-28(25)31(29(32)35)16-23(39-20-9-11-37-12-10-20)21-7-5-6-8-22(21)36-3/h5-8,18-20,23H,4,9-16H2,1-3H3/t18?,19?,23-/m1/s1
• InChIKey: LGHQHQPBNUBDKY-MTNXOHHFSA-N
• XLogP: 5.15
• TPSA: 97.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate (CID 166568536) is ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate.

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

The canonical SMILES for ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate is CCOC(=O)CC1CC(n2c(=O)c3c(C)c(Br)sc3n(C[C@@H](OC3CCOCC3)c3ccccc3OC)c2=O)C1.

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

The InChIKey is LGHQHQPBNUBDKY-MTNXOHHFSA-N. The full InChI is InChI=1S/C29H35BrN2O7S/c1-4-38-24(33)15-18-13-19(14-18)32-27(34)25-17(2)26(30)40-28(25)31(29(32)35)16-23(39-20-9-11-37-12-10-20)21-7-5-6-8-22(21)36-3/h5-8,18-20,23H,4,9-16H2,1-3H3/t18?,19?,23-/m1/s1.

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

ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate has a molecular weight of 635.58 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[6-bromo-1-[(2S)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclobutyl]acetate is sourced from PubChem (CID 166568536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).