ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

C22H21N3O5S — CID 2960437

IUPACethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N3O5S/c1-3-30-21(29)15-9-11-16(12-10-15)23-18(26)13(2)31-22-24-19(27)17(20(28)25-22)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,23,26)(H2,24,25,27,28)
InChIKeyZHZKSYJTRPXRJR-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.44
Rot. Bonds7

About ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate

ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 2960437) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID2960437
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Nameethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C22H21N3O5S/c1-3-30-21(29)15-9-11-16(12-10-15)23-18(26)13(2)31-22-24-19(27)17(20(28)25-22)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,23,26)(H2,24,25,27,28)
InChIKeyZHZKSYJTRPXRJR-UHFFFAOYSA-N
XLogP3.44
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate (CID 2960437) is ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is ZHZKSYJTRPXRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-3-30-21(29)15-9-11-16(12-10-15)23-18(26)13(2)31-22-24-19(27)17(20(28)25-22)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate?
ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 439.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 2960437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).