ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

C19H20F3N3O5S — CID 166517031

IUPACethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(F)c(OC(F)F)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H20F3N3O5S/c1-3-28-16(26)15-13(7-8-23-15)25(18(31)24-19(27)29-4-2)10-11-5-6-12(20)14(9-11)30-17(21)22/h5-9,17,23H,3-4,10H2,1-2H3,(H,24,27,31)
InChIKeyYUPSSPOJOUOLCV-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.97
Rot. Bonds8

About ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517031) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
PubChem CID166517031
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Nameethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(Cc1ccc(F)c(OC(F)F)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H20F3N3O5S/c1-3-28-16(26)15-13(7-8-23-15)25(18(31)24-19(27)29-4-2)10-11-5-6-12(20)14(9-11)30-17(21)22/h5-9,17,23H,3-4,10H2,1-2H3,(H,24,27,31)
InChIKeyYUPSSPOJOUOLCV-UHFFFAOYSA-N
XLogP3.97
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)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

Related Compounds

7-Ethyl-2-sulfanylidene-3-[4-(2,2,2-trifluoroethoxy)phenyl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 59416442
Ethyl 4-cyclopropyl-3-({[4-(2,2,2-trifluoroethoxy)phenyl]carbamothioyl}amino)-1H-pyrrol-2-carboxylate
CID 86643621
ethyl 3-[2-[1,1,1-trifluoro-3-[(4-methoxyphenyl)methyl-methylamino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
CID 166516971
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
CID 166516972
3-[2-[1,1,1-trifluoro-3-[2-(4-methoxyphenyl)ethylamino]-2-methylpropan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylic acid
CID 166516978
ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate
CID 166517010
ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-5-phenyl-1H-pyrrole-2-carboxylate
CID 166517012
ethyl 3-[[4-chloro-3-(fluoromethoxy)phenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166517015
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517036
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclopentyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517058
ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate
CID 166517061
ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methylamino]-1H-pyrrole-2-carboxylate
CID 166517069

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate (CID 166517031) is ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(Cc1ccc(F)c(OC(F)F)c1)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
The InChIKey is YUPSSPOJOUOLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-3-28-16(26)15-13(7-8-23-15)25(18(31)24-19(27)29-4-2)10-11-5-6-12(20)14(9-11)30-17(21)22/h5-9,17,23H,3-4,10H2,1-2H3,(H,24,27,31).
What are the key properties of ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).