3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

C16H20N2O3S — CID 167778992

IUPAC3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC3CC4(COCCO4)C3)cnc2s1
InChIInChI=1S/C16H20N2O3S/c1-2-12-5-13-14(22-12)17-10-18(15(13)19)8-11-6-16(7-11)9-20-3-4-21-16/h5,10-11H,2-4,6-9H2,1H3
InChIKeyYYCAOKUKWMSZHL-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.22
Rot. Bonds3

About 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one

3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 167778992) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID167778992
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CC3CC4(COCCO4)C3)cnc2s1
InChIInChI=1S/C16H20N2O3S/c1-2-12-5-13-14(22-12)17-10-18(15(13)19)8-11-6-16(7-11)9-20-3-4-21-16/h5,10-11H,2-4,6-9H2,1H3
InChIKeyYYCAOKUKWMSZHL-UHFFFAOYSA-N
XLogP2.22
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 167778992) is 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CC3CC4(COCCO4)C3)cnc2s1.
What is the InChIKey of 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is YYCAOKUKWMSZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-12-5-13-14(22-12)17-10-18(15(13)19)8-11-6-16(7-11)9-20-3-4-21-16/h5,10-11H,2-4,6-9H2,1H3.
What are the key properties of 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 320.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-dioxaspiro[3.5]nonan-2-ylmethyl)-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167778992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).