ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H22N2O6S — CID 5047752

IUPACethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOCCOC(=O)C(C)n1cnc2sc(C(=O)OCC)c(C)c2c1=O
InChIInChI=1S/C17H22N2O6S/c1-5-23-7-8-25-16(21)11(4)19-9-18-14-12(15(19)20)10(3)13(26-14)17(22)24-6-2/h9,11H,5-8H2,1-4H3
InChIKeyXKHWAOPBPLNOKN-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.08
Rot. Bonds8

About ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 5047752) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID5047752
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nameethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOCCOC(=O)C(C)n1cnc2sc(C(=O)OCC)c(C)c2c1=O
InChIInChI=1S/C17H22N2O6S/c1-5-23-7-8-25-16(21)11(4)19-9-18-14-12(15(19)20)10(3)13(26-14)17(22)24-6-2/h9,11H,5-8H2,1-4H3
InChIKeyXKHWAOPBPLNOKN-UHFFFAOYSA-N
XLogP2.08
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-3-[(2R)-1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167123
ethyl 5-methyl-4-oxo-3-(1-oxo-1-propan-2-yloxypropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 2791788
butan-2-yl 5-methyl-3-[1-(2-methylpropoxy)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 110659825
ethyl 3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 7454012
2-ethoxyethyl 2-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)propanoate
CID 4166482
2-ethoxyethyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4991597
2-phenoxyethyl 5-methyl-4-oxo-3-(1-oxo-1-phenylpropan-2-yl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20999126
2-methoxyethyl 5-methyl-3-[1-(4-methylanilino)-1-oxopropan-2-yl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4279039
ethyl (2S)-2-[5-methyl-6-[(2-methylphenyl)carbamoyl]-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1193718
ethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1188995
ethyl 3-[2-[(2S)-butan-2-yl]oxy-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1167133
2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4998804

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 5047752) is ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOCCOC(=O)C(C)n1cnc2sc(C(=O)OCC)c(C)c2c1=O.
What is the InChIKey of ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is XKHWAOPBPLNOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-5-23-7-8-25-16(21)11(4)19-9-18-14-12(15(19)20)10(3)13(26-14)17(22)24-6-2/h9,11H,5-8H2,1-4H3.
What are the key properties of ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2-ethoxyethoxy)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 5047752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).