7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione

C15H12BrN5O3S — CID 662941

IUPAC7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2o1
InChIInChI=1S/C15H12BrN5O3S/c1-20-11-10(12(22)19-14(20)23)21(13(16)18-11)6-7-25-15-17-8-4-2-3-5-9(8)24-15/h2-5H,6-7H2,1H3,(H,19,22,23)
InChIKeyVILABJCYBMFSLL-UHFFFAOYSA-N
MW422.26 g/mol
LogP2.12
Rot. Bonds4

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione (PubChem CID 662941) has the molecular formula C15H12BrN5O3S and a molecular weight of 422.26 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
PubChem CID662941
Molecular FormulaC15H12BrN5O3S
Molecular Weight422.26 g/mol
Exact Mass420.98
IUPAC Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2o1
InChIInChI=1S/C15H12BrN5O3S/c1-20-11-10(12(22)19-14(20)23)21(13(16)18-11)6-7-25-15-17-8-4-2-3-5-9(8)24-15/h2-5H,6-7H2,1H3,(H,19,22,23)
InChIKeyVILABJCYBMFSLL-UHFFFAOYSA-N
XLogP2.12
TPSA98.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione with MolForge

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Related Compounds

Acetamide, N-(4-acetylaminofurazan-3-yl)-2-(benzooxazol-2-ylsulfanyl)-
CID 712224
2-((Imidazo[1,2-a]pyridin-2-ylmethyl)thio)benzo[d]oxazole
CID 716574
[(2S,4S)-4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559301
7-[3-(Benzooxazol-2-ylsulfanyl)-propyl]-3-methyl-8-pyrrolidin-1-yl-3,7-dihydro-purine-2,6-dione
CID 647184
7-(3-(benzo[d]oxazol-2-ylthio)propyl)-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 658118
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-8-bromo-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 661996
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 666257
2-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-1,3-benzoxazole
CID 706189
Sdccgsbi-0660766.P001
CID 1181730
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4,6-dimethylpyrimidin-2-yl)acetamide
CID 2361559
2-[(3-Bromo-5,7-dimethyl-2-imidazo[1,2-a]pyrimidinyl)methylthio]-1,3-benzoxazole
CID 3241783
7-(2-(benzo[d]oxazol-2-ylthio)ethyl)-3-methyl-8-(3-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 4586005

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione (CID 662941) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CCSc1nc2ccccc2o1.
What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
The InChIKey is VILABJCYBMFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O3S/c1-20-11-10(12(22)19-14(20)23)21(13(16)18-11)6-7-25-15-17-8-4-2-3-5-9(8)24-15/h2-5H,6-7H2,1H3,(H,19,22,23).
What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione?
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione has a molecular weight of 422.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione is sourced from PubChem (CID 662941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).