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

C19H23N3O4S — CID 136685129

IUPACethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C19H23N3O4S/c1-3-5-8-13-11-16(23)22-19(20-13)27-12-17(24)21-15-10-7-6-9-14(15)18(25)26-4-2/h6-7,9-11H,3-5,8,12H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyJUMDUZMTZRYIPF-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.02
Rot. Bonds9

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

ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 136685129) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID136685129
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C19H23N3O4S/c1-3-5-8-13-11-16(23)22-19(20-13)27-12-17(24)21-15-10-7-6-9-14(15)18(25)26-4-2/h6-7,9-11H,3-5,8,12H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyJUMDUZMTZRYIPF-UHFFFAOYSA-N
XLogP3.02
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
2-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135996140
N-(2-acetylphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684396
2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 135418814
N-(1,3-benzothiazol-2-yl)-2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 136685221
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 136685131
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135574667
2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 136685178
methyl 4-methyl-3-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135720178
ethyl 4,5-dimethyl-2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 135444879
N-(2-ethoxyphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate (CID 136685129) is ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is CCCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2C(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is JUMDUZMTZRYIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-3-5-8-13-11-16(23)22-19(20-13)27-12-17(24)21-15-10-7-6-9-14(15)18(25)26-4-2/h6-7,9-11H,3-5,8,12H2,1-2H3,(H,21,24)(H,20,22,23).
What are the key properties of ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 389.48 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 136685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).