[3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate

C20H20N2O7S — CID 10071449

IUPAC[3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1c(=O)[nH]c(=O)c2cc(-c3ccccc3)sc21
InChIInChI=1S/C20H20N2O7S/c1-12(23)27-9-15(10-28-13(2)24)29-11-22-19-16(18(25)21-20(22)26)8-17(30-19)14-6-4-3-5-7-14/h3-8,15H,9-11H2,1-2H3,(H,21,25,26)
InChIKeyIPLWEUKYFWNFKH-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.89
Rot. Bonds8

About [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate

[3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate (PubChem CID 10071449) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate
PubChem CID10071449
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name[3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)OCn1c(=O)[nH]c(=O)c2cc(-c3ccccc3)sc21
InChIInChI=1S/C20H20N2O7S/c1-12(23)27-9-15(10-28-13(2)24)29-11-22-19-16(18(25)21-20(22)26)8-17(30-19)14-6-4-3-5-7-14/h3-8,15H,9-11H2,1-2H3,(H,21,25,26)
InChIKeyIPLWEUKYFWNFKH-UHFFFAOYSA-N
XLogP1.89
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate?
The IUPAC name of [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate (CID 10071449) is [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate is CC(=O)OCC(COC(C)=O)OCn1c(=O)[nH]c(=O)c2cc(-c3ccccc3)sc21.
What is the InChIKey of [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate?
The InChIKey is IPLWEUKYFWNFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-12(23)27-9-15(10-28-13(2)24)29-11-22-19-16(18(25)21-20(22)26)8-17(30-19)14-6-4-3-5-7-14/h3-8,15H,9-11H2,1-2H3,(H,21,25,26).
What are the key properties of [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate?
[3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate has a molecular weight of 432.45 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-1-yl)methoxy]propyl] acetate is sourced from PubChem (CID 10071449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).