ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

C23H23N3O4S — CID 135413741

IUPACethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H23N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-20(27)14-31-23-24-15(2)19(21(28)26-23)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyARNBUWNQWNNCQX-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.58
Rot. Bonds8

About ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135413741) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135413741
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Nameethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H23N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-20(27)14-31-23-24-15(2)19(21(28)26-23)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,25,27)(H,24,26,28)
InChIKeyARNBUWNQWNNCQX-UHFFFAOYSA-N
XLogP3.58
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 135413741) is ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ARNBUWNQWNNCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-20(27)14-31-23-24-15(2)19(21(28)26-23)13-16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,25,27)(H,24,26,28).
What are the key properties of ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 437.52 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135413741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).