2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate

C16H13ClN6O2S2 — CID 11850698

IUPAC2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H13ClN6O2S2/c1-8(24)25-6-5-23-14-11(13(18)19-7-20-14)22-15(23)27-16-21-10-4-2-3-9(17)12(10)26-16/h2-4,7H,5-6H2,1H3,(H2,18,19,20)
InChIKeyUCNLSDVXQXTUPU-UHFFFAOYSA-N
MW420.91 g/mol
LogP3.39
Rot. Bonds5

About 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate

2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate (PubChem CID 11850698) has the molecular formula C16H13ClN6O2S2 and a molecular weight of 420.91 g/mol. Its IUPAC name is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
PubChem CID11850698
Molecular FormulaC16H13ClN6O2S2
Molecular Weight420.91 g/mol
Exact Mass420.02
IUPAC Name2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H13ClN6O2S2/c1-8(24)25-6-5-23-14-11(13(18)19-7-20-14)22-15(23)27-16-21-10-4-2-3-9(17)12(10)26-16/h2-4,7H,5-6H2,1H3,(H2,18,19,20)
InChIKeyUCNLSDVXQXTUPU-UHFFFAOYSA-N
XLogP3.39
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
The IUPAC name of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate (CID 11850698) is 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate.
What is the SMILES notation for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
The canonical SMILES for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate is CC(=O)OCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
The InChIKey is UCNLSDVXQXTUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O2S2/c1-8(24)25-6-5-23-14-11(13(18)19-7-20-14)22-15(23)27-16-21-10-4-2-3-9(17)12(10)26-16/h2-4,7H,5-6H2,1H3,(H2,18,19,20).
What are the key properties of 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate?
2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate has a molecular weight of 420.91 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-9-yl]ethyl acetate is sourced from PubChem (CID 11850698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).