7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione

C24H22N6O2S2 — CID 667299

IUPAC7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2CCSc1nc2ccccc2s1
InChIInChI=1S/C24H22N6O2S2/c1-28-20-19(21(31)27-23(28)32)30(12-13-33-24-25-17-8-4-5-9-18(17)34-24)22(26-20)29-11-10-15-6-2-3-7-16(15)14-29/h2-9H,10-14H2,1H3,(H,27,31,32)
InChIKeyZVGNZVHJGYNIFC-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.39
Rot. Bonds5

About 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione (PubChem CID 667299) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione
PubChem CID667299
Molecular FormulaC24H22N6O2S2
Molecular Weight490.61 g/mol
Exact Mass490.12
IUPAC Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2CCSc1nc2ccccc2s1
InChIInChI=1S/C24H22N6O2S2/c1-28-20-19(21(31)27-23(28)32)30(12-13-33-24-25-17-8-4-5-9-18(17)34-24)22(26-20)29-11-10-15-6-2-3-7-16(15)14-29/h2-9H,10-14H2,1H3,(H,27,31,32)
InChIKeyZVGNZVHJGYNIFC-UHFFFAOYSA-N
XLogP3.39
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione (CID 667299) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2CCSc1nc2ccccc2s1.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione?
The InChIKey is ZVGNZVHJGYNIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c1-28-20-19(21(31)27-23(28)32)30(12-13-33-24-25-17-8-4-5-9-18(17)34-24)22(26-20)29-11-10-15-6-2-3-7-16(15)14-29/h2-9H,10-14H2,1H3,(H,27,31,32).
What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione?
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione has a molecular weight of 490.61 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 667299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).