2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide

C15H16ClN5O3S — CID 78760067

IUPAC2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1cccs1
InChIInChI=1S/C15H16ClN5O3S/c1-8(9-5-4-6-25-9)17-10(22)7-21-11-12(18-14(21)16)19(2)15(24)20(3)13(11)23/h4-6,8H,7H2,1-3H3,(H,17,22)
InChIKeyQCHUXYBEMUCCME-UHFFFAOYSA-N
MW381.85 g/mol
LogP1.03
Rot. Bonds4

About 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide (PubChem CID 78760067) has the molecular formula C15H16ClN5O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
PubChem CID78760067
Molecular FormulaC15H16ClN5O3S
Molecular Weight381.85 g/mol
Exact Mass381.07
IUPAC Name2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide
SMILESCC(NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1cccs1
InChIInChI=1S/C15H16ClN5O3S/c1-8(9-5-4-6-25-9)17-10(22)7-21-11-12(18-14(21)16)19(2)15(24)20(3)13(11)23/h4-6,8H,7H2,1-3H3,(H,17,22)
InChIKeyQCHUXYBEMUCCME-UHFFFAOYSA-N
XLogP1.03
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8870946
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pentan-3-ylacetamide
CID 8017982
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56529008
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-octan-2-yl]acetamide
CID 9201830
N-(2-acetylphenyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 8017989
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(2-methylphenyl)ethyl]acetamide
CID 9201795
N-(tert-butylcarbamoyl)-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2513556
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
3-[[2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-ethylbenzamide
CID 9201799
2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 97245769

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide (CID 78760067) is 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide is CC(NC(=O)Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C)c1cccs1.
What is the InChIKey of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide?
The InChIKey is QCHUXYBEMUCCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S/c1-8(9-5-4-6-25-9)17-10(22)7-21-11-12(18-14(21)16)19(2)15(24)20(3)13(11)23/h4-6,8H,7H2,1-3H3,(H,17,22).
What are the key properties of 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide?
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide has a molecular weight of 381.85 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 78760067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).