ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate

C22H33F3N4O7S — CID 166517122

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517122) has the molecular formula C22H33F3N4O7S and a molecular weight of 554.59 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
• PubChem CID: 166517122
• Molecular Formula: C22H33F3N4O7S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.20
• IUPAC Name: ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)NC(=S)N(CCOC(CNCC(=O)OC(C)(C)C)C(F)(F)F)c1cc[nH]c1C(=O)OCC
• InChI: InChI=1S/C22H33F3N4O7S/c1-6-33-18(31)17-14(8-9-27-17)29(19(37)28-20(32)34-7-2)10-11-35-15(22(23,24)25)12-26-13-16(30)36-21(3,4)5/h8-9,15,26-27H,6-7,10-13H2,1-5H3,(H,28,32,37)
• InChIKey: KVPGZNLQUJYJGM-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 131.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (CID 166517122) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(CNCC(=O)OC(C)(C)C)C(F)(F)F)c1cc[nH]c1C(=O)OCC.

What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

The InChIKey is KVPGZNLQUJYJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N4O7S/c1-6-33-18(31)17-14(8-9-27-17)29(19(37)28-20(32)34-7-2)10-11-35-15(22(23,24)25)12-26-13-16(30)36-21(3,4)5/h8-9,15,26-27H,6-7,10-13H2,1-5H3,(H,28,32,37).

What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).