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

C17H24F3N3O5S — CID 166517106

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCCOC(CN(C(=S)NC(=O)OCC)c1cc[nH]c1C(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H24F3N3O5S/c1-4-9-28-12(17(18,19)20)10-23(15(29)22-16(25)27-6-3)11-7-8-21-13(11)14(24)26-5-2/h7-8,12,21H,4-6,9-10H2,1-3H3,(H,22,25,29)
InChIKeyNBVGADLKYCMRGY-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.39
Rot. Bonds9

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

ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517106) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166517106
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCCOC(CN(C(=S)NC(=O)OCC)c1cc[nH]c1C(=O)OCC)C(F)(F)F
InChIInChI=1S/C17H24F3N3O5S/c1-4-9-28-12(17(18,19)20)10-23(15(29)22-16(25)27-6-3)11-7-8-21-13(11)14(24)26-5-2/h7-8,12,21H,4-6,9-10H2,1-3H3,(H,22,25,29)
InChIKeyNBVGADLKYCMRGY-UHFFFAOYSA-N
XLogP3.39
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate (CID 166517106) is ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate is CCCOC(CN(C(=S)NC(=O)OCC)c1cc[nH]c1C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is NBVGADLKYCMRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O5S/c1-4-9-28-12(17(18,19)20)10-23(15(29)22-16(25)27-6-3)11-7-8-21-13(11)14(24)26-5-2/h7-8,12,21H,4-6,9-10H2,1-3H3,(H,22,25,29).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).