diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate

C15H19F3N2O5S — CID 134305539

IUPACdiethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)NC(C)C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C15H19F3N2O5S/c1-5-24-12(21)9-7(3)10(13(22)25-6-2)26-11(9)20-14(23)19-8(4)15(16,17)18/h8H,5-6H2,1-4H3,(H2,19,20,23)
InChIKeyNQTDMKWQDOIPLJ-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.48
Rot. Bonds6

About diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate (PubChem CID 134305539) has the molecular formula C15H19F3N2O5S and a molecular weight of 396.39 g/mol. Its IUPAC name is diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate
PubChem CID134305539
Molecular FormulaC15H19F3N2O5S
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Namediethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)NC(C)C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C15H19F3N2O5S/c1-5-24-12(21)9-7(3)10(13(22)25-6-2)26-11(9)20-14(23)19-8(4)15(16,17)18/h8H,5-6H2,1-4H3,(H2,19,20,23)
InChIKeyNQTDMKWQDOIPLJ-UHFFFAOYSA-N
XLogP3.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 122574769
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-O-tert-butyl 4-O-ethyl 3-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)carbamoylamino]thiophene-2,4-dicarboxylate
CID 118016199
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
diethyl 3-methyl-5-(6-methylheptan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652464
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate (CID 134305539) is diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)NC(C)C(F)(F)F)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is NQTDMKWQDOIPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O5S/c1-5-24-12(21)9-7(3)10(13(22)25-6-2)26-11(9)20-14(23)19-8(4)15(16,17)18/h8H,5-6H2,1-4H3,(H2,19,20,23).
What are the key properties of diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 396.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 134305539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).