ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

C15H18N2O6S — CID 134318432

IUPACethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(C=O)sc2n(CCOC)c1=O
InChIInChI=1S/C15H18N2O6S/c1-4-23-11(19)7-17-13(20)12-9(2)10(8-18)24-14(12)16(15(17)21)5-6-22-3/h8H,4-7H2,1-3H3
InChIKeyWYJKPQHUWDLZKO-UHFFFAOYSA-N
MW354.38 g/mol
LogP0.56
Rot. Bonds7

About ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate

ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 134318432) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID134318432
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Nameethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(C=O)sc2n(CCOC)c1=O
InChIInChI=1S/C15H18N2O6S/c1-4-23-11(19)7-17-13(20)12-9(2)10(8-18)24-14(12)16(15(17)21)5-6-22-3/h8H,4-7H2,1-3H3
InChIKeyWYJKPQHUWDLZKO-UHFFFAOYSA-N
XLogP0.56
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 134318432) is ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(C)c(C=O)sc2n(CCOC)c1=O.
What is the InChIKey of ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is WYJKPQHUWDLZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6S/c1-4-23-11(19)7-17-13(20)12-9(2)10(8-18)24-14(12)16(15(17)21)5-6-22-3/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 354.38 g/mol, XLogP of 0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 134318432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).