(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C23H25N5O5S — CID 55404150

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OCc3csc(C)n3)cc1)n2C
InChIInChI=1S/C23H25N5O5S/c1-4-5-10-28-20-19(21(29)26-23(28)31)27(3)18(25-20)12-33-22(30)15-6-8-17(9-7-15)32-11-16-13-34-14(2)24-16/h6-9,13H,4-5,10-12H2,1-3H3,(H,26,29,31)
InChIKeyQGDMGEOGWFJVPX-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.92
Rot. Bonds9

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 55404150) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID55404150
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OCc3csc(C)n3)cc1)n2C
InChIInChI=1S/C23H25N5O5S/c1-4-5-10-28-20-19(21(29)26-23(28)31)27(3)18(25-20)12-33-22(30)15-6-8-17(9-7-15)32-11-16-13-34-14(2)24-16/h6-9,13H,4-5,10-12H2,1-3H3,(H,26,29,31)
InChIKeyQGDMGEOGWFJVPX-UHFFFAOYSA-N
XLogP2.92
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-oxo-4-(4-pentoxyphenyl)butanoate
CID 55401008
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(1-butyltetrazol-5-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 35283063
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55502754
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 55403102

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 55404150) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(OCc3csc(C)n3)cc1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is QGDMGEOGWFJVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-4-5-10-28-20-19(21(29)26-23(28)31)27(3)18(25-20)12-33-22(30)15-6-8-17(9-7-15)32-11-16-13-34-14(2)24-16/h6-9,13H,4-5,10-12H2,1-3H3,(H,26,29,31).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 483.55 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 55404150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).