2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide

C21H21N3O3S — CID 136615683

IUPAC2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C21H21N3O3S/c1-2-27-18-11-7-6-10-17(18)23-19(25)12-16-13-20(26)24-21(22-16)28-14-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyWTESKUBDHHVJRH-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.64
Rot. Bonds8

About 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide (PubChem CID 136615683) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
PubChem CID136615683
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C21H21N3O3S/c1-2-27-18-11-7-6-10-17(18)23-19(25)12-16-13-20(26)24-21(22-16)28-14-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,23,25)(H,22,24,26)
InChIKeyWTESKUBDHHVJRH-UHFFFAOYSA-N
XLogP3.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
N-(2-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687366
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 136615685
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
N-(4-ethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615913
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-(2,6-dimethylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615809

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide (CID 136615683) is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)Cc1cc(=O)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide?
The InChIKey is WTESKUBDHHVJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-18-11-7-6-10-17(18)23-19(25)12-16-13-20(26)24-21(22-16)28-14-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide?
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide has a molecular weight of 395.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 136615683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).