ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate

C19H26F3N3O5S — CID 166517058

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCCC1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H26F3N3O5S/c1-3-28-15(26)14-13(7-10-23-14)25(16(31)24-17(27)29-4-2)11-12-30-18(19(20,21)22)8-5-6-9-18/h7,10,23H,3-6,8-9,11-12H2,1-2H3,(H,24,27,31)
InChIKeyQEPPMJKVQHPVHO-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.92
Rot. Bonds8

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517058) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517058
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCCC1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H26F3N3O5S/c1-3-28-15(26)14-13(7-10-23-14)25(16(31)24-17(27)29-4-2)11-12-30-18(19(20,21)22)8-5-6-9-18/h7,10,23H,3-6,8-9,11-12H2,1-2H3,(H,24,27,31)
InChIKeyQEPPMJKVQHPVHO-UHFFFAOYSA-N
XLogP3.92
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 166516937
ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate
CID 166516956
ethyl 3-[[3-(2,2-difluoroethyl)imidazol-4-yl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516958
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166516961
ethyl 3-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrrole-2-carboxylate
CID 166516969
ethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
CID 166516973
ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-(hydroxymethyl)butyl]amino]-1H-pyrrole-2-carboxylate
CID 166516977
ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
CID 166516979
ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516984
ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
CID 166516985
ethyl 3-[2-[1,1,1-trifluoro-2-methyl-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
CID 166516989
ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
CID 166516990

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (CID 166517058) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCCC1)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is QEPPMJKVQHPVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O5S/c1-3-28-15(26)14-13(7-10-23-14)25(16(31)24-17(27)29-4-2)11-12-30-18(19(20,21)22)8-5-6-9-18/h7,10,23H,3-6,8-9,11-12H2,1-2H3,(H,24,27,31).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 465.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).