2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate

C24H22F3N3O5S2 — CID 3145726

IUPAC2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C
InChIInChI=1S/C24H22F3N3O5S2/c1-5-35-22(33)18-12(2)17(21(32)34-4)20(37-18)30-19(31)13(3)36-23-28-15(14-9-7-6-8-10-14)11-16(29-23)24(25,26)27/h6-11,13H,5H2,1-4H3,(H,30,31)
InChIKeyPKUHJUAYLALZRE-UHFFFAOYSA-N
MW553.58 g/mol
LogP5.61
Rot. Bonds8

About 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate (PubChem CID 3145726) has the molecular formula C24H22F3N3O5S2 and a molecular weight of 553.58 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate
PubChem CID3145726
Molecular FormulaC24H22F3N3O5S2
Molecular Weight553.58 g/mol
Exact Mass553.10
IUPAC Name2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C
InChIInChI=1S/C24H22F3N3O5S2/c1-5-35-22(33)18-12(2)17(21(32)34-4)20(37-18)30-19(31)13(3)36-23-28-15(14-9-7-6-8-10-14)11-16(29-23)24(25,26)27/h6-11,13H,5H2,1-4H3,(H,30,31)
InChIKeyPKUHJUAYLALZRE-UHFFFAOYSA-N
XLogP5.61
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate 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

Methylethyl 4-{2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]acetylam ino}benzoate
CID 1152409
Ethyl 4-cyano-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 2004038
2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2007903
Ethyl 4-cyano-3-methyl-5-[({[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}acetyl)amino]-2-thiophenecarboxylate
CID 2224508
Ethyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2361759
Methyl 4,5-dimethyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2412452
Ethyl 4,5-dimethyl-2-[({[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CID 3143648
Ethyl 2-(2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 3144661
Methyl 5-(diethylcarbamoyl)-4-methyl-2-[(2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanoyl)amino]thiophene-3-carboxylate
CID 3145736
Ethyl 4-cyano-3-methyl-5-({[(4-methyl-6-phenyl-2-pyrimidinyl)thio]acetyl}amino)-2-thiophenecarboxylate
CID 2229882
Ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 24687983
Ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 2091218

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate (CID 3145726) is 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(C(=O)OC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate?
The InChIKey is PKUHJUAYLALZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O5S2/c1-5-35-22(33)18-12(2)17(21(32)34-4)20(37-18)30-19(31)13(3)36-23-28-15(14-9-7-6-8-10-14)11-16(29-23)24(25,26)27/h6-11,13H,5H2,1-4H3,(H,30,31).
What are the key properties of 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate has a molecular weight of 553.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 3145726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).