ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate

C19H28F3N3O5S — CID 166517030

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCCC(OCCN(C(=S)NC(=O)OCC)c1c(C)c[nH]c1C(=O)OCC)C(F)(F)F
InChIInChI=1S/C19H28F3N3O5S/c1-5-8-13(19(20,21)22)30-10-9-25(17(31)24-18(27)29-7-3)15-12(4)11-23-14(15)16(26)28-6-2/h11,13,23H,5-10H2,1-4H3,(H,24,27,31)
InChIKeyBGGBBMIVCXXTME-UHFFFAOYSA-N
MW467.51 g/mol
LogP4.08
Rot. Bonds10

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 166517030) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID166517030
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCCC(OCCN(C(=S)NC(=O)OCC)c1c(C)c[nH]c1C(=O)OCC)C(F)(F)F
InChIInChI=1S/C19H28F3N3O5S/c1-5-8-13(19(20,21)22)30-10-9-25(17(31)24-18(27)29-7-3)15-12(4)11-23-14(15)16(26)28-6-2/h11,13,23H,5-10H2,1-4H3,(H,24,27,31)
InChIKeyBGGBBMIVCXXTME-UHFFFAOYSA-N
XLogP4.08
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 166516937
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166516961
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
CID 166516972
ethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
CID 166516973
ethyl 3-[ethoxycarbonylcarbamothioyl-[4,4,4-trifluoro-3-(hydroxymethyl)butyl]amino]-1H-pyrrole-2-carboxylate
CID 166516977
ethyl 4-[(dimethylamino)methyl]-3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-1H-pyrrole-2-carboxylate
CID 166516979
ethyl 3-[2-(2,2-difluorocyclopropyl)oxyethyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166516984
ethyl 4-methyl-3-[2-(1,1,1-trifluorobutan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate
CID 166517011
ethyl 3-[ethoxycarbonylcarbamothioyl-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]amino]-1H-pyrrole-2-carboxylate
CID 166517021
ethyl 3-[[ethoxycarbonyl(ethyl)carbamothioyl]-[2-[1,1,1-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517024
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517036
ethyl 3-[2-[1,1,1-trifluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
CID 166517044

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate (CID 166517030) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate is CCCC(OCCN(C(=S)NC(=O)OCC)c1c(C)c[nH]c1C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is BGGBBMIVCXXTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O5S/c1-5-8-13(19(20,21)22)30-10-9-25(17(31)24-18(27)29-7-3)15-12(4)11-23-14(15)16(26)28-6-2/h11,13,23H,5-10H2,1-4H3,(H,24,27,31).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).