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

C12H11ClN4O2S — CID 47110926

IUPAC7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(Cl)s2)n(C)c1=O
InChIInChI=1S/C12H11ClN4O2S/c1-15-10-9(11(18)16(2)12(15)19)17(6-14-10)5-7-3-4-8(13)20-7/h3-4,6H,5H2,1-2H3
InChIKeyHNVJCUZZYBBXBY-UHFFFAOYSA-N
MW310.77 g/mol
LogP1.20
Rot. Bonds2

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

7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 47110926) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID47110926
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2Cc2ccc(Cl)s2)n(C)c1=O
InChIInChI=1S/C12H11ClN4O2S/c1-15-10-9(11(18)16(2)12(15)19)17(6-14-10)5-7-3-4-8(13)20-7/h3-4,6H,5H2,1-2H3
InChIKeyHNVJCUZZYBBXBY-UHFFFAOYSA-N
XLogP1.20
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(5-chlorothiophen-2-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
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[(3-methoxy-1,2-oxazol-5-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 146136750
7-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 17437890
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
1,3-dimethyl-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]purine-2,6-dione
CID 154781046
7-[(2-chloro-5-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 736493
6-chloro-3-[(5-chlorothiophen-2-yl)methyl]pyrimidin-4-one
CID 114582090

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione (CID 47110926) is 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2Cc2ccc(Cl)s2)n(C)c1=O.
What is the InChIKey of 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is HNVJCUZZYBBXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-15-10-9(11(18)16(2)12(15)19)17(6-14-10)5-7-3-4-8(13)20-7/h3-4,6H,5H2,1-2H3.
What are the key properties of 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione?
7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 310.77 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 47110926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).