ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

C19H19ClF3N3O5S — CID 166517110

IUPACethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OC(F)(F)F)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H19ClF3N3O5S/c1-3-29-16(27)15-13(7-8-24-15)26(17(32)25-18(28)30-4-2)10-11-5-6-12(20)14(9-11)31-19(21,22)23/h5-9,24H,3-4,10H2,1-2H3,(H,25,28,32)
InChIKeyVXQPXHSZGAUPJB-UHFFFAOYSA-N
MW493.89 g/mol
LogP4.78
Rot. Bonds7

About ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517110) has the molecular formula C19H19ClF3N3O5S and a molecular weight of 493.89 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166517110
Molecular FormulaC19H19ClF3N3O5S
Molecular Weight493.89 g/mol
Exact Mass493.07
IUPAC Nameethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OC(F)(F)F)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H19ClF3N3O5S/c1-3-29-16(27)15-13(7-8-24-15)26(17(32)25-18(28)30-4-2)10-11-5-6-12(20)14(9-11)31-19(21,22)23/h5-9,24H,3-4,10H2,1-2H3,(H,25,28,32)
InChIKeyVXQPXHSZGAUPJB-UHFFFAOYSA-N
XLogP4.78
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 54.78
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-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (CID 166517110) is ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccc(Cl)c(OC(F)(F)F)c1)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is VXQPXHSZGAUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O5S/c1-3-29-16(27)15-13(7-8-24-15)26(17(32)25-18(28)30-4-2)10-11-5-6-12(20)14(9-11)31-19(21,22)23/h5-9,24H,3-4,10H2,1-2H3,(H,25,28,32).
What are the key properties of ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 493.89 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).