(2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

C20H20N2O6S — CID 37170753

IUPAC(2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCC(=O)OC(C)C)c(=O)c3s2)cc1
InChIInChI=1S/C20H20N2O6S/c1-12(2)28-18(24)10-27-17(23)9-22-11-21-15-8-16(29-19(15)20(22)25)13-4-6-14(26-3)7-5-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyIHRMXFZQKAIZCY-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.63
Rot. Bonds7

About (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate

(2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (PubChem CID 37170753) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name(2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
PubChem CID37170753
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name(2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate
SMILESCOc1ccc(-c2cc3ncn(CC(=O)OCC(=O)OC(C)C)c(=O)c3s2)cc1
InChIInChI=1S/C20H20N2O6S/c1-12(2)28-18(24)10-27-17(23)9-22-11-21-15-8-16(29-19(15)20(22)25)13-4-6-14(26-3)7-5-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyIHRMXFZQKAIZCY-UHFFFAOYSA-N
XLogP2.63
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The IUPAC name of (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate (CID 37170753) is (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The canonical SMILES for (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is COc1ccc(-c2cc3ncn(CC(=O)OCC(=O)OC(C)C)c(=O)c3s2)cc1.
What is the InChIKey of (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
The InChIKey is IHRMXFZQKAIZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12(2)28-18(24)10-27-17(23)9-22-11-21-15-8-16(29-19(15)20(22)25)13-4-6-14(26-3)7-5-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate?
(2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate has a molecular weight of 416.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-propan-2-yloxyethyl) 2-[6-(4-methoxyphenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 37170753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).