6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one

C21H13BrN4O2S — CID 58269298

IUPAC6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(CSc2ncnc3nc[nH]c23)oc2ccc(Br)cc12
InChIInChI=1S/C21H13BrN4O2S/c22-13-6-7-15-14(8-13)19(27)17(12-4-2-1-3-5-12)16(28-15)9-29-21-18-20(24-10-23-18)25-11-26-21/h1-8,10-11H,9H2,(H,23,24,25,26)
InChIKeyUWJUUEHCNSBZSK-UHFFFAOYSA-N
MW465.33 g/mol
LogP5.18
Rot. Bonds4

About 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one

6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one (PubChem CID 58269298) has the molecular formula C21H13BrN4O2S and a molecular weight of 465.33 g/mol. Its IUPAC name is 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one.

Molecular Properties

Compound Name6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one
PubChem CID58269298
Molecular FormulaC21H13BrN4O2S
Molecular Weight465.33 g/mol
Exact Mass463.99
IUPAC Name6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(CSc2ncnc3nc[nH]c23)oc2ccc(Br)cc12
InChIInChI=1S/C21H13BrN4O2S/c22-13-6-7-15-14(8-13)19(27)17(12-4-2-1-3-5-12)16(28-15)9-29-21-18-20(24-10-23-18)25-11-26-21/h1-8,10-11H,9H2,(H,23,24,25,26)
InChIKeyUWJUUEHCNSBZSK-UHFFFAOYSA-N
XLogP5.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one?
The IUPAC name of 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one (CID 58269298) is 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one.
What is the SMILES notation for 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one?
The canonical SMILES for 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one is O=c1c(-c2ccccc2)c(CSc2ncnc3nc[nH]c23)oc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one?
The InChIKey is UWJUUEHCNSBZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O2S/c22-13-6-7-15-14(8-13)19(27)17(12-4-2-1-3-5-12)16(28-15)9-29-21-18-20(24-10-23-18)25-11-26-21/h1-8,10-11H,9H2,(H,23,24,25,26).
What are the key properties of 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one?
6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one has a molecular weight of 465.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-phenyl-2-(7H-purin-6-ylsulfanylmethyl)chromen-4-one is sourced from PubChem (CID 58269298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).