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

C17H24F3N3O6S — CID 166516972

IUPACethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(OC)c[nH]c1C(=O)OCC
InChIInChI=1S/C17H24F3N3O6S/c1-5-27-14(24)12-13(11(26-4)9-21-12)23(15(30)22-16(25)28-6-2)7-8-29-10(3)17(18,19)20/h9-10,21H,5-8H2,1-4H3,(H,22,25,30)
InChIKeyNEHONSGQKQOCOG-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.00
Rot. Bonds9

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

ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate (PubChem CID 166516972) has the molecular formula C17H24F3N3O6S and a molecular weight of 455.46 g/mol. Its IUPAC name is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
PubChem CID166516972
Molecular FormulaC17H24F3N3O6S
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC Nameethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(OC)c[nH]c1C(=O)OCC
InChIInChI=1S/C17H24F3N3O6S/c1-5-27-14(24)12-13(11(26-4)9-21-12)23(15(30)22-16(25)28-6-2)7-8-29-10(3)17(18,19)20/h9-10,21H,5-8H2,1-4H3,(H,22,25,30)
InChIKeyNEHONSGQKQOCOG-UHFFFAOYSA-N
XLogP3.00
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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-[[3-(difluoromethoxy)-4-fluorophenyl]methyl-(ethoxycarbonylcarbamothioyl)amino]-1H-pyrrole-2-carboxylate
CID 166517031
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1-(trifluoromethyl)cyclobutyl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517036
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-[4,4,4-trifluoro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]amino]-1H-pyrrole-2-carboxylate
CID 166517061
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-[1,1,1-trifluoro-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propan-2-yl]oxyethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517088
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-(2,2,2-trifluoroethoxy)ethyl]amino]-1H-pyrrole-2-carboxylate
CID 166517125

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate (CID 166516972) is ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate is CCOC(=O)NC(=S)N(CCOC(C)C(F)(F)F)c1c(OC)c[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
The InChIKey is NEHONSGQKQOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O6S/c1-5-27-14(24)12-13(11(26-4)9-21-12)23(15(30)22-16(25)28-6-2)7-8-29-10(3)17(18,19)20/h9-10,21H,5-8H2,1-4H3,(H,22,25,30).
What are the key properties of ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate?
ethyl 3-[ethoxycarbonylcarbamothioyl-[2-(1,1,1-trifluoropropan-2-yloxy)ethyl]amino]-4-methoxy-1H-pyrrole-2-carboxylate has a molecular weight of 455.46 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxy-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).