9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

C16H11ClN6S2 — CID 69291177

IUPAC9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCC#CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H11ClN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,7H2,1H3,(H2,18,19,20)
InChIKeyZFQWLVODVHFQSV-UHFFFAOYSA-N
MW386.89 g/mol
LogP3.85
Rot. Bonds3

About 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (PubChem CID 69291177) has the molecular formula C16H11ClN6S2 and a molecular weight of 386.89 g/mol. Its IUPAC name is 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
PubChem CID69291177
Molecular FormulaC16H11ClN6S2
Molecular Weight386.89 g/mol
Exact Mass386.02
IUPAC Name9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCC#CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H11ClN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,7H2,1H3,(H2,18,19,20)
InChIKeyZFQWLVODVHFQSV-UHFFFAOYSA-N
XLogP3.85
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (CID 69291177) is 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is CC#CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The InChIKey is ZFQWLVODVHFQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6S2/c1-2-3-7-23-14-11(13(18)19-8-20-14)22-15(23)25-16-21-10-6-4-5-9(17)12(10)24-16/h4-6,8H,7H2,1H3,(H2,18,19,20).
What are the key properties of 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine has a molecular weight of 386.89 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-but-2-ynyl-8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 69291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).