7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione

C16H13FN4O2S — CID 86778744

IUPAC7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2csc3c(F)cccc23)n(C)c1=O
InChIInChI=1S/C16H13FN4O2S/c1-19-14-12(15(22)20(2)16(19)23)21(8-18-14)6-9-7-24-13-10(9)4-3-5-11(13)17/h3-5,7-8H,6H2,1-2H3
InChIKeyPDBDCEKLYUIDPP-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.84
Rot. Bonds2

About 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 86778744) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID86778744
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2csc3c(F)cccc23)n(C)c1=O
InChIInChI=1S/C16H13FN4O2S/c1-19-14-12(15(22)20(2)16(19)23)21(8-18-14)6-9-7-24-13-10(9)4-3-5-11(13)17/h3-5,7-8H,6H2,1-2H3
InChIKeyPDBDCEKLYUIDPP-UHFFFAOYSA-N
XLogP1.84
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
7-[2-(2-fluorophenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 7856335
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
7-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 40507450
1,3-dimethyl-7-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]purine-2,6-dione
CID 22110374
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
2-[2-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-4-oxoquinazolin-3-yl]acetonitrile
CID 40666097
1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
CID 47045323
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904

Frequently Asked Questions

What is the IUPAC name of 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 86778744) is 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2csc3c(F)cccc23)n(C)c1=O.
What is the InChIKey of 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is PDBDCEKLYUIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-19-14-12(15(22)20(2)16(19)23)21(8-18-14)6-9-7-24-13-10(9)4-3-5-11(13)17/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 344.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-fluoro-1-benzothiophen-3-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 86778744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).