methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H22F6N2O5S — CID 98054804

About methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98054804) has the molecular formula C23H22F6N2O5S and a molecular weight of 552.49 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98054804
• Molecular Formula: C23H22F6N2O5S
• Molecular Weight: 552.49 g/mol
• Exact Mass: 552.12
• IUPAC Name: methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)[C@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F
• InChI: InChI=1S/C23H22F6N2O5S/c1-3-36-20(34)21(23(27,28)29,30-17(32)12-7-6-8-13(11-12)22(24,25)26)31-18-16(19(33)35-2)14-9-4-5-10-15(14)37-18/h6-8,11,31H,3-5,9-10H2,1-2H3,(H,30,32)/t21-/m0/s1
• InChIKey: VQXFUGZNJNMGEL-NRFANRHFSA-N
• XLogP: 5.10
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.49
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98054804) is methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)[C@](NC(=O)c1cccc(C(F)(F)F)c1)(Nc1sc2c(c1C(=O)OC)CCCC2)C(F)(F)F.

What is the InChIKey of methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is VQXFUGZNJNMGEL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F6N2O5S/c1-3-36-20(34)21(23(27,28)29,30-17(32)12-7-6-8-13(11-12)22(24,25)26)31-18-16(19(33)35-2)14-9-4-5-10-15(14)37-18/h6-8,11,31H,3-5,9-10H2,1-2H3,(H,30,32)/t21-/m0/s1.

What are the key properties of methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 552.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-3-ethoxy-1,1,1-trifluoro-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98054804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).