3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde

C15H18N2O5S — CID 122574783

IUPAC3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCOCCn1c(=O)c2c(C)c(C=O)sc2n(CC2CCO2)c1=O
InChIInChI=1S/C15H18N2O5S/c1-9-11(8-18)23-14-12(9)13(19)16(4-6-21-2)15(20)17(14)7-10-3-5-22-10/h8,10H,3-7H2,1-2H3
InChIKeyDEIOOLIMJWAXJQ-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.78
Rot. Bonds6

About 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde

3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 122574783) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID122574783
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCOCCn1c(=O)c2c(C)c(C=O)sc2n(CC2CCO2)c1=O
InChIInChI=1S/C15H18N2O5S/c1-9-11(8-18)23-14-12(9)13(19)16(4-6-21-2)15(20)17(14)7-10-3-5-22-10/h8,10H,3-7H2,1-2H3
InChIKeyDEIOOLIMJWAXJQ-UHFFFAOYSA-N
XLogP0.78
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305412
3-(2-methoxyethyl)-5-methyl-6-[(2-oxo-1H-imidazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574713
ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 134318432
3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366465
tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 161375140
1,3,5-trimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 20692617
3-ethyl-6-[[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 122574656
3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305507
3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385010
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010974
3-ethyl-1-(2-methoxyethyl)-5-methyl-6-[(4-methyl-2-sulfanylideneimidazolidin-1-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575125
1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385408

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (CID 122574783) is 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is COCCn1c(=O)c2c(C)c(C=O)sc2n(CC2CCO2)c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is DEIOOLIMJWAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-9-11(8-18)23-14-12(9)13(19)16(4-6-21-2)15(20)17(14)7-10-3-5-22-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 338.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 122574783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).