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

C16H15ClN6S3 — CID 69475838

IUPAC8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine
SMILESCCSCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H15ClN6S3/c1-2-24-7-6-23-14-11(13(18)19-8-20-14)22-15(23)26-16-21-10-5-3-4-9(17)12(10)25-16/h3-5,8H,2,6-7H2,1H3,(H2,18,19,20)
InChIKeyPBVHKHPEKROZFM-UHFFFAOYSA-N
MW422.99 g/mol
LogP4.58
Rot. Bonds6

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

8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine (PubChem CID 69475838) has the molecular formula C16H15ClN6S3 and a molecular weight of 422.99 g/mol. Its IUPAC name is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine.

Molecular Properties

Compound Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine
PubChem CID69475838
Molecular FormulaC16H15ClN6S3
Molecular Weight422.99 g/mol
Exact Mass422.02
IUPAC Name8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine
SMILESCCSCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21
InChIInChI=1S/C16H15ClN6S3/c1-2-24-7-6-23-14-11(13(18)19-8-20-14)22-15(23)26-16-21-10-5-3-4-9(17)12(10)25-16/h3-5,8H,2,6-7H2,1H3,(H2,18,19,20)
InChIKeyPBVHKHPEKROZFM-UHFFFAOYSA-N
XLogP4.58
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.99
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-ethylsulfanylethyl)purin-6-amine?
The IUPAC name of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine (CID 69475838) is 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine.
What is the SMILES notation for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine?
The canonical SMILES for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine is CCSCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21.
What is the InChIKey of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine?
The InChIKey is PBVHKHPEKROZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6S3/c1-2-24-7-6-23-14-11(13(18)19-8-20-14)22-15(23)26-16-21-10-5-3-4-9(17)12(10)25-16/h3-5,8H,2,6-7H2,1H3,(H2,18,19,20).
What are the key properties of 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine?
8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine has a molecular weight of 422.99 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(7-chloro-1,3-benzothiazol-2-yl)sulfanyl]-9-(2-ethylsulfanylethyl)purin-6-amine is sourced from PubChem (CID 69475838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).