[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C21H22N4O5S — CID 24981864

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O5S/c1-3-24(15(26)12-30-20(28)17-13(2)9-10-31-17)16-18(22)25(21(29)23-19(16)27)11-14-7-5-4-6-8-14/h4-10H,3,11-12,22H2,1-2H3,(H,23,27,29)
InChIKeyWXGYKPPAWIYNGC-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.75
Rot. Bonds7

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 24981864) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID24981864
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H22N4O5S/c1-3-24(15(26)12-30-20(28)17-13(2)9-10-31-17)16-18(22)25(21(29)23-19(16)27)11-14-7-5-4-6-8-14/h4-10H,3,11-12,22H2,1-2H3,(H,23,27,29)
InChIKeyWXGYKPPAWIYNGC-UHFFFAOYSA-N
XLogP1.75
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 24981864) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is CCN(C(=O)COC(=O)c1sccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is WXGYKPPAWIYNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-24(15(26)12-30-20(28)17-13(2)9-10-31-17)16-18(22)25(21(29)23-19(16)27)11-14-7-5-4-6-8-14/h4-10H,3,11-12,22H2,1-2H3,(H,23,27,29).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24981864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).