N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide

C15H16BrN5O3S — CID 55360436

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C15H16BrN5O3S/c1-18(6-9-4-5-10(16)25-9)11(22)7-21-14(23)12-13(17-8-19(12)2)20(3)15(21)24/h4-5,8H,6-7H2,1-3H3
InChIKeyYBQJSHNOJRIWEH-UHFFFAOYSA-N
MW426.30 g/mol
LogP0.92
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide (PubChem CID 55360436) has the molecular formula C15H16BrN5O3S and a molecular weight of 426.30 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
PubChem CID55360436
Molecular FormulaC15H16BrN5O3S
Molecular Weight426.30 g/mol
Exact Mass425.02
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
SMILESCN(Cc1ccc(Br)s1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C15H16BrN5O3S/c1-18(6-9-4-5-10(16)25-9)11(22)7-21-14(23)12-13(17-8-19(12)2)20(3)15(21)24/h4-5,8H,6-7H2,1-3H3
InChIKeyYBQJSHNOJRIWEH-UHFFFAOYSA-N
XLogP0.92
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 17407973
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119550051
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 26979636
N-[3-(4-chlorophenoxy)propyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 55898087
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119550050
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2,5-dimethylphenyl)-N-ethylacetamide
CID 55592365
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
CID 9115745
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylacetamide
CID 40820780
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylethyl)acetamide
CID 112763403
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
CID 55333597
3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
CID 56797112

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide (CID 55360436) is N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide is CN(Cc1ccc(Br)s1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
The InChIKey is YBQJSHNOJRIWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3S/c1-18(6-9-4-5-10(16)25-9)11(22)7-21-14(23)12-13(17-8-19(12)2)20(3)15(21)24/h4-5,8H,6-7H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide has a molecular weight of 426.30 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methylacetamide is sourced from PubChem (CID 55360436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).