diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate

C21H22N4O6S2 — CID 92509631

IUPACdiethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nc(=O)n3ccccc3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H22N4O6S2/c1-5-30-18(27)14-11(3)15(19(28)31-6-2)33-17(14)23-16(26)12(4)32-20-22-13-9-7-8-10-25(13)21(29)24-20/h7-10,12H,5-6H2,1-4H3,(H,23,26)/t12-/m1/s1
InChIKeyHZFSTOYDDNCQCA-GFCCVEGCSA-N
MW490.56 g/mol
LogP2.93
Rot. Bonds8

About diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 92509631) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
PubChem CID92509631
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC Namediethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nc(=O)n3ccccc3n2)c(C(=O)OCC)c1C
InChIInChI=1S/C21H22N4O6S2/c1-5-30-18(27)14-11(3)15(19(28)31-6-2)33-17(14)23-16(26)12(4)32-20-22-13-9-7-8-10-25(13)21(29)24-20/h7-10,12H,5-6H2,1-4H3,(H,23,26)/t12-/m1/s1
InChIKeyHZFSTOYDDNCQCA-GFCCVEGCSA-N
XLogP2.93
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

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CID 1132602
ethyl 2-[2-(7-methyl-4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 16832563
ethyl 4-carbamoyl-3-methyl-5-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoylamino]thiophene-2-carboxylate
CID 2945464
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CID 979455
ethyl 2-[2-(4-aminophenyl)sulfanylpropanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 23098287
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CID 99666829
diethyl 5-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1184315
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CID 5026127
diethyl 3-methyl-5-[[(2S)-2-[[5-[[(2-phenoxyacetyl)amino]methyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]thiophene-2,4-dicarboxylate
CID 99657100
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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of 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) is diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2nc(=O)n3ccccc3n2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is HZFSTOYDDNCQCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c1-5-30-18(27)14-11(3)15(19(28)31-6-2)33-17(14)23-16(26)12(4)32-20-22-13-9-7-8-10-25(13)21(29)24-20/h7-10,12H,5-6H2,1-4H3,(H,23,26)/t12-/m1/s1.
What are the key properties of diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 490.56 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 92509631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).