ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate

C18H26F3N3O5S — CID 166516937

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(C(=O)OCC)[nH]c(C)c1C
InChIInChI=1S/C18H26F3N3O5S/c1-6-27-15(25)13-14(10(3)11(4)22-13)24(16(30)23-17(26)28-7-2)8-9-29-12(5)18(19,20)21/h12,22H,6-9H2,1-5H3,(H,23,26,30)
InChIKeyDGVBFWUJSVWXMK-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.61
Rot. Bonds8

About ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 166516937) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID166516937
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(C(=O)OCC)[nH]c(C)c1C
InChIInChI=1S/C18H26F3N3O5S/c1-6-27-15(25)13-14(10(3)11(4)22-13)24(16(30)23-17(26)28-7-2)8-9-29-12(5)18(19,20)21/h12,22H,6-9H2,1-5H3,(H,23,26,30)
InChIKeyDGVBFWUJSVWXMK-UHFFFAOYSA-N
XLogP3.61
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.61
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-trifluorobutan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166516961
ethyl 4,5-dimethyl-3-[2-(1,1,1-trifluoropropan-2-yloxy)ethylamino]-1H-pyrrole-2-carboxylate
CID 166516962
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 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropentan-2-yloxy)ethyl]amino]-4-methyl-1H-pyrrole-2-carboxylate
CID 166517030
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
CID 166517059
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclohexyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517083
ethyl 3-[ethoxycarbonylcarbamothioyl-(3,3,3-trifluoro-2-propoxypropyl)amino]-1H-pyrrole-2-carboxylate
CID 166517106
ethyl 3-[ethoxycarbonylcarbamothioyl-[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 166517122
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517153

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate (CID 166516937) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(C(=O)OCC)[nH]c(C)c1C.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is DGVBFWUJSVWXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O5S/c1-6-27-15(25)13-14(10(3)11(4)22-13)24(16(30)23-17(26)28-7-2)8-9-29-12(5)18(19,20)21/h12,22H,6-9H2,1-5H3,(H,23,26,30).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 3.61, 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-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).