diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

C25H27N3O5S2 — CID 126389583

IUPACdiethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H27N3O5S2/c1-6-32-23(30)20-16(5)21(24(31)33-7-2)35-22(20)28-19(29)13-34-25-26-15(4)12-18(27-25)17-10-8-14(3)9-11-17/h8-12H,6-7,13H2,1-5H3,(H,28,29)
InChIKeyHRECBZDOHMTIQB-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.21
Rot. Bonds9

About diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 126389583) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID126389583
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Namediethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)c(C(=O)OCC)c1C
InChIInChI=1S/C25H27N3O5S2/c1-6-32-23(30)20-16(5)21(24(31)33-7-2)35-22(20)28-19(29)13-34-25-26-15(4)12-18(27-25)17-10-8-14(3)9-11-17/h8-12H,6-7,13H2,1-5H3,(H,28,29)
InChIKeyHRECBZDOHMTIQB-UHFFFAOYSA-N
XLogP5.21
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-[[2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetyl]amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 21383157
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660
ethyl 2-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 30008519
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
diethyl 5-[[2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 31830549
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135486505
ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 4822063
ethyl 2-[[2-[[3-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3165317
ethyl 5-acetyl-4-methyl-2-[[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 2574257
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434
diethyl 5-[[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 21013443

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate (CID 126389583) is diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is HRECBZDOHMTIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-6-32-23(30)20-16(5)21(24(31)33-7-2)35-22(20)28-19(29)13-34-25-26-15(4)12-18(27-25)17-10-8-14(3)9-11-17/h8-12H,6-7,13H2,1-5H3,(H,28,29).
What are the key properties of diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 513.64 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 126389583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).