methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate

C27H26N4O7S — CID 3539146

About methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate (PubChem CID 3539146) has the molecular formula C27H26N4O7S and a molecular weight of 550.59 g/mol. Its IUPAC name is methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
• PubChem CID: 3539146
• Molecular Formula: C27H26N4O7S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.15
• IUPAC Name: methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(OC)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21
• InChI: InChI=1S/C27H26N4O7S/c1-15-21-23(33)31(16-9-8-10-17(13-16)37-4)27(36)30(25(21)39-22(15)24(34)29(2)3)14-20(32)28-19-12-7-6-11-18(19)26(35)38-5/h6-13H,14H2,1-5H3,(H,28,32)
• InChIKey: UWOPMDPZGDVOCT-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate (CID 3539146) is methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(OC)c2)c(=O)c2c(C)c(C(=O)N(C)C)sc21.

What is the InChIKey of methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?

The InChIKey is UWOPMDPZGDVOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7S/c1-15-21-23(33)31(16-9-8-10-17(13-16)37-4)27(36)30(25(21)39-22(15)24(34)29(2)3)14-20(32)28-19-12-7-6-11-18(19)26(35)38-5/h6-13H,14H2,1-5H3,(H,28,32).

What are the key properties of methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate?

methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate has a molecular weight of 550.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[6-(dimethylcarbamoyl)-3-(3-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3539146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).