ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate

C22H21N3O4S — CID 136615686

IUPACethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-29-21(28)16-8-10-17(11-9-16)23-19(26)12-18-13-20(27)25-22(24-18)30-14-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyUWCHIOZXLGAFED-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.42
Rot. Bonds8

About ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate

ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate (PubChem CID 136615686) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
PubChem CID136615686
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Nameethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1
InChIInChI=1S/C22H21N3O4S/c1-2-29-21(28)16-8-10-17(11-9-16)23-19(26)12-18-13-20(27)25-22(24-18)30-14-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyUWCHIOZXLGAFED-UHFFFAOYSA-N
XLogP3.42
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-(dimethylamino)phenyl]acetamide
CID 136615685
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 135952655
ethyl 4-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136684553
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
CID 136615683
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 135952658
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
N-(4-ethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615913
ethyl 4-[[2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 3360464
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616016
ethyl 4-[[2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]benzoate
CID 136616580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate (CID 136615686) is ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cc2cc(=O)[nH]c(SCc3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate?
The InChIKey is UWCHIOZXLGAFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-2-29-21(28)16-8-10-17(11-9-16)23-19(26)12-18-13-20(27)25-22(24-18)30-14-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate has a molecular weight of 423.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 136615686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).