3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C15H22N2O3S — CID 63628612

IUPAC3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOC(CCn1cnc2sc(C)c(C)c2c1=O)OCC
InChIInChI=1S/C15H22N2O3S/c1-5-19-12(20-6-2)7-8-17-9-16-14-13(15(17)18)10(3)11(4)21-14/h9,12H,5-8H2,1-4H3
InChIKeyLUBZSIBRUYVERI-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.86
Rot. Bonds7

About 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 63628612) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID63628612
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOC(CCn1cnc2sc(C)c(C)c2c1=O)OCC
InChIInChI=1S/C15H22N2O3S/c1-5-19-12(20-6-2)7-8-17-9-16-14-13(15(17)18)10(3)11(4)21-14/h9,12H,5-8H2,1-4H3
InChIKeyLUBZSIBRUYVERI-UHFFFAOYSA-N
XLogP2.86
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[2-(dimethylamino)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245056
3-(3-ethoxy-2-hydroxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 45240631
3-[3-(dimethylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245042
5,6-dimethyl-3-[3-(propylamino)propyl]thieno[2,3-d]pyrimidin-4-one
CID 61387977
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
ethyl 4-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-3-hydroxybutanoate
CID 82771268
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
3-[(2R)-2,3-dihydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7232415
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 63628612) is 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCOC(CCn1cnc2sc(C)c(C)c2c1=O)OCC.
What is the InChIKey of 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LUBZSIBRUYVERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-5-19-12(20-6-2)7-8-17-9-16-14-13(15(17)18)10(3)11(4)21-14/h9,12H,5-8H2,1-4H3.
What are the key properties of 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 310.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diethoxypropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 63628612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).