8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione

C10H6Cl2N4O2S — CID 107963375

IUPAC8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(-c3cc(Cl)sc3Cl)nc21
InChIInChI=1S/C10H6Cl2N4O2S/c1-16-8-5(9(17)15-10(16)18)13-7(14-8)3-2-4(11)19-6(3)12/h2H,1H3,(H,13,14)(H,15,17,18)
InChIKeyFMYKRLWKBVQDOK-UHFFFAOYSA-N
MW317.16 g/mol
LogP1.99
Rot. Bonds1

About 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione

8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione (PubChem CID 107963375) has the molecular formula C10H6Cl2N4O2S and a molecular weight of 317.16 g/mol. Its IUPAC name is 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
PubChem CID107963375
Molecular FormulaC10H6Cl2N4O2S
Molecular Weight317.16 g/mol
Exact Mass315.96
IUPAC Name8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(-c3cc(Cl)sc3Cl)nc21
InChIInChI=1S/C10H6Cl2N4O2S/c1-16-8-5(9(17)15-10(16)18)13-7(14-8)3-2-4(11)19-6(3)12/h2H,1H3,(H,13,14)(H,15,17,18)
InChIKeyFMYKRLWKBVQDOK-UHFFFAOYSA-N
XLogP1.99
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-chloro-3-methylphenyl)-3-methyl-7H-purine-2,6-dione
CID 103975199
8-(3-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 112688099
8-(3-chloro-4-iodophenyl)-3-methyl-7H-purine-2,6-dione
CID 103222502
8-(3-bromo-4-chlorophenyl)-3-methyl-7H-purine-2,6-dione
CID 103917937
8-(furan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569089
8-(2-methoxy-3-pyridinyl)-3-methyl-7H-purine-2,6-dione
CID 115925725
8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
CID 115765308
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
CID 115925707
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione (CID 107963375) is 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(-c3cc(Cl)sc3Cl)nc21.
What is the InChIKey of 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is FMYKRLWKBVQDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O2S/c1-16-8-5(9(17)15-10(16)18)13-7(14-8)3-2-4(11)19-6(3)12/h2H,1H3,(H,13,14)(H,15,17,18).
What are the key properties of 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione?
8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 317.16 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dichlorothiophen-3-yl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 107963375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).