ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate

C15H20F3N3O5S — CID 166517125

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOCC(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C15H20F3N3O5S/c1-3-25-12(22)11-10(5-6-19-11)21(7-8-24-9-15(16,17)18)13(27)20-14(23)26-4-2/h5-6,19H,3-4,7-9H2,1-2H3,(H,20,23,27)
InChIKeyRGNYAOPQHWLMDR-UHFFFAOYSA-N
MW411.40 g/mol
LogP2.61
Rot. Bonds8

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517125) has the molecular formula C15H20F3N3O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517125
Molecular FormulaC15H20F3N3O5S
Molecular Weight411.40 g/mol
Exact Mass411.11
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOCC(F)(F)F)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C15H20F3N3O5S/c1-3-25-12(22)11-10(5-6-19-11)21(7-8-24-9-15(16,17)18)13(27)20-14(23)26-4-2/h5-6,19H,3-4,7-9H2,1-2H3,(H,20,23,27)
InChIKeyRGNYAOPQHWLMDR-UHFFFAOYSA-N
XLogP2.61
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate (CID 166517125) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOCC(F)(F)F)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is RGNYAOPQHWLMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O5S/c1-3-25-12(22)11-10(5-6-19-11)21(7-8-24-9-15(16,17)18)13(27)20-14(23)26-4-2/h5-6,19H,3-4,7-9H2,1-2H3,(H,20,23,27).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 411.40 g/mol, XLogP of 2.61, 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-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).