[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

C21H21N5O6S — CID 24687622

IUPAC[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O6S/c1-25(15(27)12-32-16(28)10-23-19(29)14-8-5-9-33-14)17-18(22)26(21(31)24-20(17)30)11-13-6-3-2-4-7-13/h2-9H,10-12,22H2,1H3,(H,23,29)(H,24,30,31)
InChIKeyWJXUJVXNWPPEPE-UHFFFAOYSA-N
MW471.50 g/mol
LogP0.16
Rot. Bonds8

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 24687622) has the molecular formula C21H21N5O6S and a molecular weight of 471.50 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID24687622
Molecular FormulaC21H21N5O6S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCN(C(=O)COC(=O)CNC(=O)c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H21N5O6S/c1-25(15(27)12-32-16(28)10-23-19(29)14-8-5-9-33-14)17-18(22)26(21(31)24-20(17)30)11-13-6-3-2-4-7-13/h2-9H,10-12,22H2,1H3,(H,23,29)(H,24,30,31)
InChIKeyWJXUJVXNWPPEPE-UHFFFAOYSA-N
XLogP0.16
TPSA156.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate with MolForge

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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
N-[1-(Morpholine-4-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2262661
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 4283704
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-5-ethyl-N-(3-methoxypropyl)-4-methylthiophene-2-carboxamide
CID 9441723
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 16276755
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 24687426
[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)-methylamino]-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 24980108
[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

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (CID 24687622) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is CN(C(=O)COC(=O)CNC(=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)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is WJXUJVXNWPPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O6S/c1-25(15(27)12-32-16(28)10-23-19(29)14-8-5-9-33-14)17-18(22)26(21(31)24-20(17)30)11-13-6-3-2-4-7-13/h2-9H,10-12,22H2,1H3,(H,23,29)(H,24,30,31).
What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 471.50 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 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)-methylamino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 24687622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).