[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate

C22H24N4O5S — CID 24687736

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N4O5S/c1-14(2)11-25(17(27)13-31-21(29)16-9-6-10-32-16)18-19(23)26(22(30)24-20(18)28)12-15-7-4-3-5-8-15/h3-10,14H,11-13,23H2,1-2H3,(H,24,28,30)
InChIKeyQUILLUXHEBQFTG-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.07
Rot. Bonds8

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 24687736) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID24687736
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCC(C)CN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H24N4O5S/c1-14(2)11-25(17(27)13-31-21(29)16-9-6-10-32-16)18-19(23)26(22(30)24-20(18)28)12-15-7-4-3-5-8-15/h3-10,14H,11-13,23H2,1-2H3,(H,24,28,30)
InChIKeyQUILLUXHEBQFTG-UHFFFAOYSA-N
XLogP2.07
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.07
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)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate (CID 24687736) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate is CC(C)CN(C(=O)COC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is QUILLUXHEBQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14(2)11-25(17(27)13-31-21(29)16-9-6-10-32-16)18-19(23)26(22(30)24-20(18)28)12-15-7-4-3-5-8-15/h3-10,14H,11-13,23H2,1-2H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.07, 8 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)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 24687736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).