7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione

C17H18N6O3S — CID 42885758

IUPAC7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1cc2c(=O)n(CCn3cnc4c3c(=O)n(C)c(=O)n4C)cnc2s1
InChIInChI=1S/C17H18N6O3S/c1-4-10-7-11-14(27-10)19-9-23(15(11)24)6-5-22-8-18-13-12(22)16(25)21(3)17(26)20(13)2/h7-9H,4-6H2,1-3H3
InChIKeyRNENIQJTSNZNCR-UHFFFAOYSA-N
MW386.44 g/mol
LogP0.47
Rot. Bonds4

About 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 42885758) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID42885758
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Name7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCCc1cc2c(=O)n(CCn3cnc4c3c(=O)n(C)c(=O)n4C)cnc2s1
InChIInChI=1S/C17H18N6O3S/c1-4-10-7-11-14(27-10)19-9-23(15(11)24)6-5-22-8-18-13-12(22)16(25)21(3)17(26)20(13)2/h7-9H,4-6H2,1-3H3
InChIKeyRNENIQJTSNZNCR-UHFFFAOYSA-N
XLogP0.47
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

2-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]isoindole-1,3-dione
CID 18202999
1-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]triazole-4-carbaldehyde
CID 118280387
6-ethyl-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 126775111
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
3-[2-(4-aminophenoxy)ethyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 94751726
3-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-phenylpropanamide
CID 51303590
tert-butyl 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 35380437
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 18203087
6-ethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)thieno[2,3-d]pyrimidin-4-one
CID 86792550
3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 75373679
2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 78814974
N-(2-bicyclo[1.1.1]pentanyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 164798854

Frequently Asked Questions

What is the IUPAC name of 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione (CID 42885758) is 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione is CCc1cc2c(=O)n(CCn3cnc4c3c(=O)n(C)c(=O)n4C)cnc2s1.
What is the InChIKey of 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is RNENIQJTSNZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-4-10-7-11-14(27-10)19-9-23(15(11)24)6-5-22-8-18-13-12(22)16(25)21(3)17(26)20(13)2/h7-9H,4-6H2,1-3H3.
What are the key properties of 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 386.44 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 42885758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).