[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate

C14H18N2O6S — CID 118010974

IUPAC[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
SMILESCCCn1c(=O)c2c(C)c(OC(=O)O)sc2n(CCOC)c1=O
InChIInChI=1S/C14H18N2O6S/c1-4-5-15-10(17)9-8(2)12(22-14(19)20)23-11(9)16(13(15)18)6-7-21-3/h4-7H2,1-3H3,(H,19,20)
InChIKeyRCRUZCKEPJFHER-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.65
Rot. Bonds6

About [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate

[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate (PubChem CID 118010974) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
PubChem CID118010974
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
SMILESCCCn1c(=O)c2c(C)c(OC(=O)O)sc2n(CCOC)c1=O
InChIInChI=1S/C14H18N2O6S/c1-4-5-15-10(17)9-8(2)12(22-14(19)20)23-11(9)16(13(15)18)6-7-21-3/h4-7H2,1-3H3,(H,19,20)
InChIKeyRCRUZCKEPJFHER-UHFFFAOYSA-N
XLogP1.65
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
The IUPAC name of [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate (CID 118010974) is [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate.
What is the SMILES notation for [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
The canonical SMILES for [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate is CCCn1c(=O)c2c(C)c(OC(=O)O)sc2n(CCOC)c1=O.
What is the InChIKey of [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
The InChIKey is RCRUZCKEPJFHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-4-5-15-10(17)9-8(2)12(22-14(19)20)23-11(9)16(13(15)18)6-7-21-3/h4-7H2,1-3H3,(H,19,20).
What are the key properties of [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate?
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate has a molecular weight of 342.37 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate is sourced from PubChem (CID 118010974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).