8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione

C12H10Cl2N4O2S — CID 51190460

IUPAC8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)s2)n(C)c1=O
InChIInChI=1S/C12H10Cl2N4O2S/c1-16-9-8(10(19)17(2)12(16)20)18(11(14)15-9)5-6-3-4-7(13)21-6/h3-4H,5H2,1-2H3
InChIKeyGPQKVCDVMGYKJI-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.85
Rot. Bonds2

About 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione

8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 51190460) has the molecular formula C12H10Cl2N4O2S and a molecular weight of 345.21 g/mol. Its IUPAC name is 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID51190460
Molecular FormulaC12H10Cl2N4O2S
Molecular Weight345.21 g/mol
Exact Mass343.99
IUPAC Name8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)s2)n(C)c1=O
InChIInChI=1S/C12H10Cl2N4O2S/c1-16-9-8(10(19)17(2)12(16)20)18(11(14)15-9)5-6-3-4-7(13)21-6/h3-4H,5H2,1-2H3
InChIKeyGPQKVCDVMGYKJI-UHFFFAOYSA-N
XLogP1.85
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 47110926
7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione
CID 32763041
8-chloro-7-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 24595002
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
CID 159420725
7-[(4-aminoquinazolin-2-yl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 27912028
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946
8-chloro-7-[(7-ethyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 8018003

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 51190460) is 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)s2)n(C)c1=O.
What is the InChIKey of 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GPQKVCDVMGYKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2S/c1-16-9-8(10(19)17(2)12(16)20)18(11(14)15-9)5-6-3-4-7(13)21-6/h3-4H,5H2,1-2H3.
What are the key properties of 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 345.21 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 51190460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).