9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

C18H20N6OS2 — CID 11850893

IUPAC9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(OCC)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H20N6OS2/c1-3-5-9-24-16-13(15(19)20-10-21-16)23-17(24)27-18-22-11-7-6-8-12(25-4-2)14(11)26-18/h6-8,10H,3-5,9H2,1-2H3,(H2,19,20,21)
InChIKeyGFDRBERQRZPBST-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.37
Rot. Bonds7

About 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine

9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (PubChem CID 11850893) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.

Molecular Properties

Compound Name9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
PubChem CID11850893
Molecular FormulaC18H20N6OS2
Molecular Weight400.53 g/mol
Exact Mass400.11
IUPAC Name9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine
SMILESCCCCn1c(Sc2nc3cccc(OCC)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C18H20N6OS2/c1-3-5-9-24-16-13(15(19)20-10-21-16)23-17(24)27-18-22-11-7-6-8-12(25-4-2)14(11)26-18/h6-8,10H,3-5,9H2,1-2H3,(H2,19,20,21)
InChIKeyGFDRBERQRZPBST-UHFFFAOYSA-N
XLogP4.37
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The IUPAC name of 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine (CID 11850893) is 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine.
What is the SMILES notation for 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The canonical SMILES for 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is CCCCn1c(Sc2nc3cccc(OCC)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
The InChIKey is GFDRBERQRZPBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS2/c1-3-5-9-24-16-13(15(19)20-10-21-16)23-17(24)27-18-22-11-7-6-8-12(25-4-2)14(11)26-18/h6-8,10H,3-5,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine?
9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine has a molecular weight of 400.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-8-[(7-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]purin-6-amine is sourced from PubChem (CID 11850893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).