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

C21H21ClN4O6S — CID 24978823

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21ClN4O6S/c1-31-10-9-25(16(27)12-32-20(29)14-7-8-15(22)33-14)17-18(23)26(21(30)24-19(17)28)11-13-5-3-2-4-6-13/h2-8H,9-12,23H2,1H3,(H,24,28,30)
InChIKeyXPUOSEPIHRRVOK-UHFFFAOYSA-N
MW492.94 g/mol
LogP1.72
Rot. Bonds9

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

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 24978823) has the molecular formula C21H21ClN4O6S and a molecular weight of 492.94 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID24978823
Molecular FormulaC21H21ClN4O6S
Molecular Weight492.94 g/mol
Exact Mass492.09
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCOCCN(C(=O)COC(=O)c1ccc(Cl)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21ClN4O6S/c1-31-10-9-25(16(27)12-32-20(29)14-7-8-15(22)33-14)17-18(23)26(21(30)24-19(17)28)11-13-5-3-2-4-6-13/h2-8H,9-12,23H2,1H3,(H,24,28,30)
InChIKeyXPUOSEPIHRRVOK-UHFFFAOYSA-N
XLogP1.72
TPSA136.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 29929657
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 24687643
[2-[[6-azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxidanylidene-ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 24979394
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 24979946
[2-[[6-Azanyl-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-(2-methoxyethyl)amino]-2-oxidanylidene-ethyl] 2-(thiophen-2-ylcarbonylamino)ethanoate
CID 24980062
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 24980336
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 24981316
[2-[(6-Amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2650994
[2-[(6-Amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4853645
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 24687622
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 24687736
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 24980196

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 24978823) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is COCCN(C(=O)COC(=O)c1ccc(Cl)s1)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-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is XPUOSEPIHRRVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O6S/c1-31-10-9-25(16(27)12-32-20(29)14-7-8-15(22)33-14)17-18(23)26(21(30)24-19(17)28)11-13-5-3-2-4-6-13/h2-8H,9-12,23H2,1H3,(H,24,28,30).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 492.94 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 24978823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).