3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

C16H17N3O2S — CID 94751726

IUPAC3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCOc3ccc(N)cc3)cnc2s1
InChIInChI=1S/C16H17N3O2S/c1-2-13-9-14-15(22-13)18-10-19(16(14)20)7-8-21-12-5-3-11(17)4-6-12/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyVXFOVLIWZQMNHZ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.68
Rot. Bonds5

About 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one

3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 94751726) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
PubChem CID94751726
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCOc3ccc(N)cc3)cnc2s1
InChIInChI=1S/C16H17N3O2S/c1-2-13-9-14-15(22-13)18-10-19(16(14)20)7-8-21-12-5-3-11(17)4-6-12/h3-6,9-10H,2,7-8,17H2,1H3
InChIKeyVXFOVLIWZQMNHZ-UHFFFAOYSA-N
XLogP2.68
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
CID 35380492
2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione
CID 18202999
6-ethyl-3-[3-(4-ethylphenoxy)-2-hydroxypropyl]thieno[2,3-d]pyrimidin-4-one
CID 24657952
3-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one bromide
CID 118280388
7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 42885758
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18126738
1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde
CID 118280387
6-ethyl-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18203193
6-ethyl-3-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 18102690
3-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylpropanamide
CID 51303590
3-[2-(4-tert-butylphenoxy)ethyl]-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-one
CID 28692529
3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one
CID 66308617

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one (CID 94751726) is 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CCOc3ccc(N)cc3)cnc2s1.
What is the InChIKey of 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VXFOVLIWZQMNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-13-9-14-15(22-13)18-10-19(16(14)20)7-8-21-12-5-3-11(17)4-6-12/h3-6,9-10H,2,7-8,17H2,1H3.
What are the key properties of 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 315.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 94751726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).