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

C17H17ClN6S2 — CID 11850894

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine
SMILESCCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H17ClN6S2/c1-2-3-4-8-24-15-12(14(19)20-9-21-15)23-16(24)26-17-22-11-7-5-6-10(18)13(11)25-17/h5-7,9H,2-4,8H2,1H3,(H2,19,20,21)
InChIKeyWZKXGCLWCGWQNQ-UHFFFAOYSA-N
MW404.95 g/mol
LogP5.01
Rot. Bonds6

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

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine (PubChem CID 11850894) has the molecular formula C17H17ClN6S2 and a molecular weight of 404.95 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine
PubChem CID11850894
Molecular FormulaC17H17ClN6S2
Molecular Weight404.95 g/mol
Exact Mass404.06
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine
SMILESCCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C17H17ClN6S2/c1-2-3-4-8-24-15-12(14(19)20-9-21-15)23-16(24)26-17-22-11-7-5-6-10(18)13(11)25-17/h5-7,9H,2-4,8H2,1H3,(H2,19,20,21)
InChIKeyWZKXGCLWCGWQNQ-UHFFFAOYSA-N
XLogP5.01
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.95
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine (CID 11850894) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine is CCCCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine?
The InChIKey is WZKXGCLWCGWQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6S2/c1-2-3-4-8-24-15-12(14(19)20-9-21-15)23-16(24)26-17-22-11-7-5-6-10(18)13(11)25-17/h5-7,9H,2-4,8H2,1H3,(H2,19,20,21).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine has a molecular weight of 404.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-pentylpurin-6-amine is sourced from PubChem (CID 11850894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).