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

C18H24F3N3O5S — CID 166517036

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCC1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C18H24F3N3O5S/c1-3-27-14(25)13-12(6-9-22-13)24(15(30)23-16(26)28-4-2)10-11-29-17(7-5-8-17)18(19,20)21/h6,9,22H,3-5,7-8,10-11H2,1-2H3,(H,23,26,30)
InChIKeyGXBNJZFVLDRBTL-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.53
Rot. Bonds8

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

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517036) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517036
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCC1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C18H24F3N3O5S/c1-3-27-14(25)13-12(6-9-22-13)24(15(30)23-16(26)28-4-2)10-11-29-17(7-5-8-17)18(19,20)21/h6,9,22H,3-5,7-8,10-11H2,1-2H3,(H,23,26,30)
InChIKeyGXBNJZFVLDRBTL-UHFFFAOYSA-N
XLogP3.53
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate (CID 166517036) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC1(C(F)(F)F)CCC1)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is GXBNJZFVLDRBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O5S/c1-3-27-14(25)13-12(6-9-22-13)24(15(30)23-16(26)28-4-2)10-11-29-17(7-5-8-17)18(19,20)21/h6,9,22H,3-5,7-8,10-11H2,1-2H3,(H,23,26,30).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 3.53, 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)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).