methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate

C23H25F3N4O4S — CID 15070695

About methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate

methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate (PubChem CID 15070695) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate
• PubChem CID: 15070695
• Molecular Formula: C23H25F3N4O4S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.15
• IUPAC Name: methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate
• SMILES: COC(=O)CCn1c(=O)n(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cscc21
• InChI: InChI=1S/C23H25F3N4O4S/c1-34-20(31)5-6-29-19-15-35-14-18(19)21(32)30(22(29)33)12-9-27-7-10-28(11-8-27)17-4-2-3-16(13-17)23(24,25)26/h2-4,13-15H,5-12H2,1H3
• InChIKey: IHNUSEFXWIDUGW-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 76.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?

The IUPAC name of methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate (CID 15070695) is methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate.

What is the SMILES notation for methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?

The canonical SMILES for methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate is COC(=O)CCn1c(=O)n(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(=O)c2cscc21.

What is the InChIKey of methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?

The InChIKey is IHNUSEFXWIDUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-34-20(31)5-6-29-19-15-35-14-18(19)21(32)30(22(29)33)12-9-27-7-10-28(11-8-27)17-4-2-3-16(13-17)23(24,25)26/h2-4,13-15H,5-12H2,1H3.

What are the key properties of methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate?

methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate has a molecular weight of 510.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2,4-dioxo-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]thieno[3,4-d]pyrimidin-1-yl]propanoate is sourced from PubChem (CID 15070695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).