ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate

C21H31F3N4O6S — CID 166517061

About ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517061) has the molecular formula C21H31F3N4O6S and a molecular weight of 524.56 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate
• PubChem CID: 166517061
• Molecular Formula: C21H31F3N4O6S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.19
• IUPAC Name: ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)NC(=S)N(CCC(NCC(=O)OC(C)(C)C)C(F)(F)F)c1cc[nH]c1C(=O)OCC
• InChI: InChI=1S/C21H31F3N4O6S/c1-6-32-17(30)16-13(8-10-25-16)28(18(35)27-19(31)33-7-2)11-9-14(21(22,23)24)26-12-15(29)34-20(3,4)5/h8,10,14,25-26H,6-7,9,11-12H2,1-5H3,(H,27,31,35)
• InChIKey: AQOPHYACTCSLED-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 121.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate (CID 166517061) is ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCC(NCC(=O)OC(C)(C)C)C(F)(F)F)c1cc[nH]c1C(=O)OCC.

What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate?

The InChIKey is AQOPHYACTCSLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O6S/c1-6-32-17(30)16-13(8-10-25-16)28(18(35)27-19(31)33-7-2)11-9-14(21(22,23)24)26-12-15(29)34-20(3,4)5/h8,10,14,25-26H,6-7,9,11-12H2,1-5H3,(H,27,31,35).

What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate?

ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 524.56 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).