7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C19H22N6O3S — CID 121154453

IUPAC7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CC(N3CCc4sccc4C3)C2)n(C)c1=O
InChIInChI=1S/C19H22N6O3S/c1-21-17-16(18(27)22(2)19(21)28)25(11-20-17)10-15(26)24-8-13(9-24)23-5-3-14-12(7-23)4-6-29-14/h4,6,11,13H,3,5,7-10H2,1-2H3
InChIKeyCILATHBJSIJSIS-UHFFFAOYSA-N
MW414.49 g/mol
LogP-0.24
Rot. Bonds3

About 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 121154453) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID121154453
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CC(N3CCc4sccc4C3)C2)n(C)c1=O
InChIInChI=1S/C19H22N6O3S/c1-21-17-16(18(27)22(2)19(21)28)25(11-20-17)10-15(26)24-8-13(9-24)23-5-3-14-12(7-23)4-6-29-14/h4,6,11,13H,3,5,7-10H2,1-2H3
InChIKeyCILATHBJSIJSIS-UHFFFAOYSA-N
XLogP-0.24
TPSA85.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione
CID 17471825
6-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]-2-methylpyridazin-3-one
CID 121017174
1,3-dimethyl-7-[2-oxo-2-(4-thiophen-3-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 90522411
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]pentan-1-one;hydrochloride
CID 119099941
6-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidine-1-carbonyl]-1,3-dimethyl-7-propylpyrrolo[2,3-d]pyrimidine-2,4-dione
CID 121154381
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 121154228
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
7-[2-[3-(4-chlorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121146596

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 121154453) is 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CC(N3CCc4sccc4C3)C2)n(C)c1=O.
What is the InChIKey of 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is CILATHBJSIJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-21-17-16(18(27)22(2)19(21)28)25(11-20-17)10-15(26)24-8-13(9-24)23-5-3-14-12(7-23)4-6-29-14/h4,6,11,13H,3,5,7-10H2,1-2H3.
What are the key properties of 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 414.49 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 121154453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).