8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

C16H15N5O3S2 — CID 2989896

IUPAC8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H15N5O3S2/c1-20-12-11(13(22)19-14(20)23)21(7-8-24-2)15(18-12)26-16-17-9-5-3-4-6-10(9)25-16/h3-6H,7-8H2,1-2H3,(H,19,22,23)
InChIKeyNDJOFVRATAHPOD-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.83
Rot. Bonds5

About 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (PubChem CID 2989896) has the molecular formula C16H15N5O3S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
PubChem CID2989896
Molecular FormulaC16H15N5O3S2
Molecular Weight389.46 g/mol
Exact Mass389.06
IUPAC Name8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
SMILESCOCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H15N5O3S2/c1-20-12-11(13(22)19-14(20)23)21(7-8-24-2)15(18-12)26-16-17-9-5-3-4-6-10(9)25-16/h3-6H,7-8H2,1-2H3,(H,19,22,23)
InChIKeyNDJOFVRATAHPOD-UHFFFAOYSA-N
XLogP1.83
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione with MolForge

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Related Compounds

8-(1,3-benzothiazol-2-ylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 663971
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
CID 3592938
3-methyl-8-phenylsulfanyl-7-(3-phenylsulfanylpropyl)purine-2,6-dione
CID 82018448
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
3-methyl-8-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-7-pentylpurine-2,6-dione
CID 82018460
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione
CID 3876209
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512
3-methyl-8-phenylsulfanyl-7-prop-2-enylpurine-2,6-dione
CID 1092001
2-amino-8-(1,3-benzothiazol-2-ylsulfanyl)-9-(2-hydroxyethyl)-1H-purin-6-one
CID 166788821
7-(2-methoxyethyl)-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 2988615

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione (CID 2989896) is 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is COCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
The InChIKey is NDJOFVRATAHPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S2/c1-20-12-11(13(22)19-14(20)23)21(7-8-24-2)15(18-12)26-16-17-9-5-3-4-6-10(9)25-16/h3-6H,7-8H2,1-2H3,(H,19,22,23).
What are the key properties of 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione?
8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione has a molecular weight of 389.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzothiazol-2-ylsulfanyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 2989896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).