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

C24H37F3N4O7S — CID 166517024

About ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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 166517024) has the molecular formula C24H37F3N4O7S and a molecular weight of 582.64 g/mol. Its IUPAC name is ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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: 166517024
• Molecular Formula: C24H37F3N4O7S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.23
• IUPAC Name: ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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)c1[nH]ccc1N(CCOC(CNCC(=O)OC(C)(C)C)C(F)(F)F)C(=S)N(CC)C(=O)OCC
• InChI: InChI=1S/C24H37F3N4O7S/c1-7-30(22(34)36-9-3)21(39)31(16-10-11-29-19(16)20(33)35-8-2)12-13-37-17(24(25,26)27)14-28-15-18(32)38-23(4,5)6/h10-11,17,28-29H,7-9,12-15H2,1-6H3
• InChIKey: NOAAQENNPFMSID-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 122.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
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-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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 166517024) is ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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)c1[nH]ccc1N(CCOC(CNCC(=O)OC(C)(C)C)C(F)(F)F)C(=S)N(CC)C(=O)OCC.

What is the InChIKey of ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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 NOAAQENNPFMSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N4O7S/c1-7-30(22(34)36-9-3)21(39)31(16-10-11-29-19(16)20(33)35-8-2)12-13-37-17(24(25,26)27)14-28-15-18(32)38-23(4,5)6/h10-11,17,28-29H,7-9,12-15H2,1-6H3.

What are the key properties of ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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 582.64 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[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 166517024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).