diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate

C18H21N3O5S2 — CID 41072512

IUPACdiethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2ncccn2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H21N3O5S2/c1-5-25-16(23)12-10(3)13(17(24)26-6-2)28-15(12)21-14(22)11(4)27-18-19-8-7-9-20-18/h7-9,11H,5-6H2,1-4H3,(H,21,22)/t11-/m1/s1
InChIKeyFTKHOHTUVCLKDW-LLVKDONJSA-N
MW423.52 g/mol
LogP3.32
Rot. Bonds8

About diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 41072512) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
PubChem CID41072512
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC Namediethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2ncccn2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H21N3O5S2/c1-5-25-16(23)12-10(3)13(17(24)26-6-2)28-15(12)21-14(22)11(4)27-18-19-8-7-9-20-18/h7-9,11H,5-6H2,1-4H3,(H,21,22)/t11-/m1/s1
InChIKeyFTKHOHTUVCLKDW-LLVKDONJSA-N
XLogP3.32
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 92509631
ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1132602
diethyl 5-[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)sulfanyl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 23914730
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 2-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 23098287
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate
CID 2945464
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
diethyl 5-[[(2S)-2-[[5-[(furan-2-carbonylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 98141933
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate (CID 41072512) is diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2ncccn2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is FTKHOHTUVCLKDW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-5-25-16(23)12-10(3)13(17(24)26-6-2)28-15(12)21-14(22)11(4)27-18-19-8-7-9-20-18/h7-9,11H,5-6H2,1-4H3,(H,21,22)/t11-/m1/s1.
What are the key properties of diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 423.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 41072512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).