(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate

C18H22N4O4S — CID 55397427

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1cccs1)n2CC
InChIInChI=1S/C18H22N4O4S/c1-3-5-8-22-16-15(17(24)20-18(22)25)21(4-2)13(19-16)11-26-14(23)10-12-7-6-9-27-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,24,25)
InChIKeyCLPDHYPLPHZSTC-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.05
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate (PubChem CID 55397427) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
PubChem CID55397427
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1cccs1)n2CC
InChIInChI=1S/C18H22N4O4S/c1-3-5-8-22-16-15(17(24)20-18(22)25)21(4-2)13(19-16)11-26-14(23)10-12-7-6-9-27-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,24,25)
InChIKeyCLPDHYPLPHZSTC-UHFFFAOYSA-N
XLogP2.05
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402330
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471308
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 55388669
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate (CID 55397427) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1cccs1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate?
The InChIKey is CLPDHYPLPHZSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-5-8-22-16-15(17(24)20-18(22)25)21(4-2)13(19-16)11-26-14(23)10-12-7-6-9-27-12/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,20,24,25).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate has a molecular weight of 390.47 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 55397427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).