2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione

C20H14N2O3S — CID 3004852

IUPAC2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14N2O3S/c23-17-11-12-21-20(26)22(17)13-16(18(24)14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-13H,(H,21,26)
InChIKeyRMQIUJOQOJFOKH-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.51
Rot. Bonds5

About 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione

2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione (PubChem CID 3004852) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione
PubChem CID3004852
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione
SMILESO=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H14N2O3S/c23-17-11-12-21-20(26)22(17)13-16(18(24)14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-13H,(H,21,26)
InChIKeyRMQIUJOQOJFOKH-UHFFFAOYSA-N
XLogP3.51
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione 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 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione (CID 3004852) is 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione is O=C(C(=Cn1c(=O)cc[nH]c1=S)C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
The InChIKey is RMQIUJOQOJFOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c23-17-11-12-21-20(26)22(17)13-16(18(24)14-7-3-1-4-8-14)19(25)15-9-5-2-6-10-15/h1-13H,(H,21,26).
What are the key properties of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione?
2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione has a molecular weight of 362.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methylidene]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 3004852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).