2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate

C23H28F3N3O5S — CID 19523628

About 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19523628) has the molecular formula C23H28F3N3O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• PubChem CID: 19523628
• Molecular Formula: C23H28F3N3O5S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.17
• IUPAC Name: 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)c(C(=O)OC(C)C)c1C
• InChI: InChI=1S/C23H28F3N3O5S/c1-5-33-22(32)18-13(4)17(21(31)34-12(2)3)20(35-18)27-16(30)11-29-15-10-8-6-7-9-14(15)19(28-29)23(24,25)26/h12H,5-11H2,1-4H3,(H,27,30)
• InChIKey: DRXKKJFXGYSUSW-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 19523628) is 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCCC3)c(C(=O)OC(C)C)c1C.

What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

The InChIKey is DRXKKJFXGYSUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O5S/c1-5-33-22(32)18-13(4)17(21(31)34-12(2)3)20(35-18)27-16(30)11-29-15-10-8-6-7-9-14(15)19(28-29)23(24,25)26/h12H,5-11H2,1-4H3,(H,27,30).

What are the key properties of 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?

2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 515.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19523628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).