ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C27H35N5O4S — CID 44907222

About ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 44907222) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 44907222
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: CCCc1cc(=O)n(C(C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)c(-n2nc(C)cc2C)n1
• InChI: InChI=1S/C27H35N5O4S/c1-6-11-19-15-22(33)31(27(28-19)32-17(4)14-16(3)30-32)18(5)24(34)29-25-23(26(35)36-7-2)20-12-9-8-10-13-21(20)37-25/h14-15,18H,6-13H2,1-5H3,(H,29,34)
• InChIKey: TUPKOVMPQDHNDA-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 108.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 44907222) is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCCc1cc(=O)n(C(C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)c(-n2nc(C)cc2C)n1.

What is the InChIKey of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is TUPKOVMPQDHNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-6-11-19-15-22(33)31(27(28-19)32-17(4)14-16(3)30-32)18(5)24(34)29-25-23(26(35)36-7-2)20-12-9-8-10-13-21(20)37-25/h14-15,18H,6-13H2,1-5H3,(H,29,34).

What are the key properties of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 44907222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).