[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

C17H18N6O5S — CID 42383716

IUPAC[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCn1ncc2c(=O)n(CC(=O)OCC(=O)NC(=O)NCCc3cccs3)cnc21
InChIInChI=1S/C17H18N6O5S/c1-22-15-12(7-20-22)16(26)23(10-19-15)8-14(25)28-9-13(24)21-17(27)18-5-4-11-3-2-6-29-11/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,18,21,24,27)
InChIKeyVYOHZRRKTLEJIX-UHFFFAOYSA-N
MW418.44 g/mol
LogP-0.20
Rot. Bonds7

About [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate

[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 42383716) has the molecular formula C17H18N6O5S and a molecular weight of 418.44 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID42383716
Molecular FormulaC17H18N6O5S
Molecular Weight418.44 g/mol
Exact Mass418.11
IUPAC Name[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESCn1ncc2c(=O)n(CC(=O)OCC(=O)NC(=O)NCCc3cccs3)cnc21
InChIInChI=1S/C17H18N6O5S/c1-22-15-12(7-20-22)16(26)23(10-19-15)8-14(25)28-9-13(24)21-17(27)18-5-4-11-3-2-6-29-11/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,18,21,24,27)
InChIKeyVYOHZRRKTLEJIX-UHFFFAOYSA-N
XLogP-0.20
TPSA137.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 42031369
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 55495980
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-thiophen-2-ylethyl)acetamide
CID 17446665
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559368
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38864306
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46821409
2-(4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 17432997
5-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17489940
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 27770445
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetohydrazide
CID 19616734
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55494988
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2,4,6-trimethylbenzoate
CID 55384222

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 42383716) is [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is Cn1ncc2c(=O)n(CC(=O)OCC(=O)NC(=O)NCCc3cccs3)cnc21.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is VYOHZRRKTLEJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O5S/c1-22-15-12(7-20-22)16(26)23(10-19-15)8-14(25)28-9-13(24)21-17(27)18-5-4-11-3-2-6-29-11/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,18,21,24,27).
What are the key properties of [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate?
[2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 418.44 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylethylcarbamoylamino)ethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 42383716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).