(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate

C24H16N2O3S — CID 134110592

IUPAC(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate
SMILESO=C(Oc1cc(-c2ccccc2)nc(SC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H16N2O3S/c27-22(18-12-6-2-7-13-18)29-21-16-20(17-10-4-1-5-11-17)25-24(26-21)30-23(28)19-14-8-3-9-15-19/h1-16H
InChIKeyOCSMZHIRSSKXPI-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.30
Rot. Bonds5

About (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate

(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate (PubChem CID 134110592) has the molecular formula C24H16N2O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate.

Molecular Properties

Compound Name(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate
PubChem CID134110592
Molecular FormulaC24H16N2O3S
Molecular Weight412.47 g/mol
Exact Mass412.09
IUPAC Name(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate
SMILESO=C(Oc1cc(-c2ccccc2)nc(SC(=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H16N2O3S/c27-22(18-12-6-2-7-13-18)29-21-16-20(17-10-4-1-5-11-17)25-24(26-21)30-23(28)19-14-8-3-9-15-19/h1-16H
InChIKeyOCSMZHIRSSKXPI-UHFFFAOYSA-N
XLogP5.30
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate with MolForge

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

Launch Full Analysis

Related Compounds

(6-oxo-2-phenyl-1,3-thiazin-4-yl) benzoate
CID 3056284
[4-(2,6-diphenylpyrimidine-4-carbonyl)oxyphenyl] 2,6-diphenylpyrimidine-4-carboxylate
CID 153305203
S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
CID 4570711
3-benzoyloxyisoquinoline-1-carboxylic acid
CID 151013218
S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate
CID 71900145
ethyl 2,6-diphenylpyrimidine-4-carboxylate
CID 15372800
[4-(5-phenyl-1,2-oxazol-3-yl)phenyl] benzoate
CID 144750288
(5-iodo-2-pyridinyl) benzoate
CID 54500343
N-(2,6-diphenylpyrimidin-4-yl)benzamide
CID 11245073
(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
[6-(1H-indol-2-yl)pyrazin-2-yl] benzoate
CID 174583893
(4,6-dimethylpyrimidin-2-yl) benzoate
CID 835169

Frequently Asked Questions

What is the IUPAC name of (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate?
The IUPAC name of (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate (CID 134110592) is (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate.
What is the SMILES notation for (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate?
The canonical SMILES for (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate is O=C(Oc1cc(-c2ccccc2)nc(SC(=O)c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate?
The InChIKey is OCSMZHIRSSKXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O3S/c27-22(18-12-6-2-7-13-18)29-21-16-20(17-10-4-1-5-11-17)25-24(26-21)30-23(28)19-14-8-3-9-15-19/h1-16H.
What are the key properties of (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate?
(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate has a molecular weight of 412.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate is sourced from PubChem (CID 134110592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).