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

C20H28F3N3O5S — CID 166517083

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCCCC1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C20H28F3N3O5S/c1-3-29-16(27)15-14(8-11-24-15)26(17(32)25-18(28)30-4-2)12-13-31-19(20(21,22)23)9-6-5-7-10-19/h8,11,24H,3-7,9-10,12-13H2,1-2H3,(H,25,28,32)
InChIKeyGKETVNOWNZUQLR-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.31
Rot. Bonds8

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

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517083) has the molecular formula C20H28F3N3O5S and a molecular weight of 479.52 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517083
Molecular FormulaC20H28F3N3O5S
Molecular Weight479.52 g/mol
Exact Mass479.17
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCCCC1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C20H28F3N3O5S/c1-3-29-16(27)15-14(8-11-24-15)26(17(32)25-18(28)30-4-2)12-13-31-19(20(21,22)23)9-6-5-7-10-19/h8,11,24H,3-7,9-10,12-13H2,1-2H3,(H,25,28,32)
InChIKeyGKETVNOWNZUQLR-UHFFFAOYSA-N
XLogP4.31
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.31
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-[(2-fluorophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068486
tert-butyl 3-[(4,4-dimethylcyclohexyl)-(3-fluoro-2,2-dimethylpropanoyl)amino]-1H-pyrrole-2-carboxylate
CID 68858231
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (CID 166517083) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCCCC1)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is GKETVNOWNZUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O5S/c1-3-29-16(27)15-14(8-11-24-15)26(17(32)25-18(28)30-4-2)12-13-31-19(20(21,22)23)9-6-5-7-10-19/h8,11,24H,3-7,9-10,12-13H2,1-2H3,(H,25,28,32).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 4.31, 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)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).