2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide

C20H19N3O2S2 — CID 135952658

IUPAC2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)c1
InChIInChI=1S/C20H19N3O2S2/c1-26-17-9-5-8-15(10-17)21-18(24)11-16-12-19(25)23-20(22-16)27-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyNZJLIJBKTLCDSH-UHFFFAOYSA-N
MW397.53 g/mol
LogP3.97
Rot. Bonds7

About 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 135952658) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID135952658
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)c1
InChIInChI=1S/C20H19N3O2S2/c1-26-17-9-5-8-15(10-17)21-18(24)11-16-12-19(25)23-20(22-16)27-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,21,24)(H,22,23,25)
InChIKeyNZJLIJBKTLCDSH-UHFFFAOYSA-N
XLogP3.97
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-[4-(dimethylamino)phenyl]acetamide
CID 136615685
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(4-phenoxyphenyl)acetamide
CID 136615688
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
CID 136615686
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 135885967
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
CID 136615683
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
N-(2,6-dimethylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615809
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 136615744

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 135952658) is 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)c1.
What is the InChIKey of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is NZJLIJBKTLCDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-26-17-9-5-8-15(10-17)21-18(24)11-16-12-19(25)23-20(22-16)27-13-14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 397.53 g/mol, XLogP of 3.97, 7 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-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 135952658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).