ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

C17H15F3N4O3S2 — CID 2224508

IUPACethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C
InChIInChI=1S/C17H15F3N4O3S2/c1-4-27-15(26)13-9(3)10(6-21)14(29-13)24-12(25)7-28-16-22-8(2)5-11(23-16)17(18,19)20/h5H,4,7H2,1-3H3,(H,24,25)
InChIKeyDUDSHDFEPLMHOI-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.95
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (PubChem CID 2224508) has the molecular formula C17H15F3N4O3S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
PubChem CID2224508
Molecular FormulaC17H15F3N4O3S2
Molecular Weight444.46 g/mol
Exact Mass444.05
IUPAC Nameethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C
InChIInChI=1S/C17H15F3N4O3S2/c1-4-27-15(26)13-9(3)10(6-21)14(29-13)24-12(25)7-28-16-22-8(2)5-11(23-16)17(18,19)20/h5H,4,7H2,1-3H3,(H,24,25)
InChIKeyDUDSHDFEPLMHOI-UHFFFAOYSA-N
XLogP3.95
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-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

Ethyl 4-cyano-5-({[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl]acetyl}amino)-3-methylthiophene-2-carboxylate
CID 1772736
Ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 2004038
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
2-Ethyl 4-methyl 3-methyl-5-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-2,4-dicarboxylate
CID 3145726
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145736
Methyl 2-({[(4,6-dimethyl-2-pyrimidinyl)amino]carbonothioyl}amino)-4-ethyl-5-methyl-3-thiophenecarboxylate
CID 2207742
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2198264
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-6-phenyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2229882
Ethyl 4-cyano-3-methyl-5-{[(2-pyrimidinylthio)acetyl]amino}-2-thiophenecarboxylate
CID 2044132
Ethyl 2-({[(4,6-dimethyl-2-pyrimidinyl)thio]acetyl}amino)-4-phenyl-3-thiophenecarboxylate
CID 2130669
Propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145727
methyl 2-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1037969

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate (CID 2224508) is ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
The InChIKey is DUDSHDFEPLMHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S2/c1-4-27-15(26)13-9(3)10(6-21)14(29-13)24-12(25)7-28-16-22-8(2)5-11(23-16)17(18,19)20/h5H,4,7H2,1-3H3,(H,24,25).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate has a molecular weight of 444.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 2224508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).