ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate

C22H20F3N3O3S2 — CID 3143648

IUPACethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc(C)c1C
InChIInChI=1S/C22H20F3N3O3S2/c1-4-31-20(30)18-12(2)13(3)33-19(18)28-17(29)11-32-21-26-15(14-8-6-5-7-9-14)10-16(27-21)22(23,24)25/h5-10H,4,11H2,1-3H3,(H,28,29)
InChIKeyZYUDQMPHIVGWNC-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.75
Rot. Bonds7

About ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 3143648) has the molecular formula C22H20F3N3O3S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID3143648
Molecular FormulaC22H20F3N3O3S2
Molecular Weight495.55 g/mol
Exact Mass495.09
IUPAC Nameethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc(C)c1C
InChIInChI=1S/C22H20F3N3O3S2/c1-4-31-20(30)18-12(2)13(3)33-19(18)28-17(29)11-32-21-26-15(14-8-6-5-7-9-14)10-16(27-21)22(23,24)25/h5-10H,4,11H2,1-3H3,(H,28,29)
InChIKeyZYUDQMPHIVGWNC-UHFFFAOYSA-N
XLogP5.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[[[(6-Methyl-2-pyridinyl)amino]-sulfanylidenemethyl]amino]-5-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 990429
Methyl 2-[({[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1140816
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
2-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2945351
Ethyl 2-(2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}acetamido)-4,5-dimethylthiophene-3-carboxylate
CID 3144661
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (CID 3143648) is ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is ZYUDQMPHIVGWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S2/c1-4-31-20(30)18-12(2)13(3)33-19(18)28-17(29)11-32-21-26-15(14-8-6-5-7-9-14)10-16(27-21)22(23,24)25/h5-10H,4,11H2,1-3H3,(H,28,29).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 495.55 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 3143648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).