(2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid

C27H22N2O4S — CID 70126689

IUPAC(2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid
SMILESO=C(CSc1nc(=O)n([C@@H](Cc2ccccc2)C(=O)O)cc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O4S/c30-24(21-14-8-3-9-15-21)18-34-25-22(20-12-6-2-7-13-20)17-29(27(33)28-25)23(26(31)32)16-19-10-4-1-5-11-19/h1-15,17,23H,16,18H2,(H,31,32)/t23-/m0/s1
InChIKeyTWFBSMFRHJSLLR-QHCPKHFHSA-N
MW470.55 g/mol
LogP4.75
Rot. Bonds9

About (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid

(2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid (PubChem CID 70126689) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid
PubChem CID70126689
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name(2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid
SMILESO=C(CSc1nc(=O)n([C@@H](Cc2ccccc2)C(=O)O)cc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N2O4S/c30-24(21-14-8-3-9-15-21)18-34-25-22(20-12-6-2-7-13-20)17-29(27(33)28-25)23(26(31)32)16-19-10-4-1-5-11-19/h1-15,17,23H,16,18H2,(H,31,32)/t23-/m0/s1
InChIKeyTWFBSMFRHJSLLR-QHCPKHFHSA-N
XLogP4.75
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid (CID 70126689) is (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid is O=C(CSc1nc(=O)n([C@@H](Cc2ccccc2)C(=O)O)cc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid?
The InChIKey is TWFBSMFRHJSLLR-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22N2O4S/c30-24(21-14-8-3-9-15-21)18-34-25-22(20-12-6-2-7-13-20)17-29(27(33)28-25)23(26(31)32)16-19-10-4-1-5-11-19/h1-15,17,23H,16,18H2,(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid?
(2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid has a molecular weight of 470.55 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxo-4-phenacylsulfanyl-5-phenylpyrimidin-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 70126689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).