ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate

C28H32N4O5S — CID 92906441

About ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate

ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate (PubChem CID 92906441) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate
• PubChem CID: 92906441
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)CCc1c(C)nc2cc(-c3ccc(OC)cc3OC)nn2c1C)c1cccs1
• InChI: InChI=1S/C28H32N4O5S/c1-6-37-28(34)16-23(25-8-7-13-38-25)30-27(33)12-11-20-17(2)29-26-15-22(31-32(26)18(20)3)21-10-9-19(35-4)14-24(21)36-5/h7-10,13-15,23H,6,11-12,16H2,1-5H3,(H,30,33)/t23-/m0/s1
• InChIKey: TWLLOFBKSJVDPK-QHCPKHFHSA-N
• XLogP: 4.84
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate?

The IUPAC name of ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate (CID 92906441) is ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate.

What is the SMILES notation for ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate?

The canonical SMILES for ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate is CCOC(=O)C[C@H](NC(=O)CCc1c(C)nc2cc(-c3ccc(OC)cc3OC)nn2c1C)c1cccs1.

What is the InChIKey of ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate?

The InChIKey is TWLLOFBKSJVDPK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-6-37-28(34)16-23(25-8-7-13-38-25)30-27(33)12-11-20-17(2)29-26-15-22(31-32(26)18(20)3)21-10-9-19(35-4)14-24(21)36-5/h7-10,13-15,23H,6,11-12,16H2,1-5H3,(H,30,33)/t23-/m0/s1.

What are the key properties of ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate?

ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 536.65 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 92906441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).