1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

C16H12N2OS2 — CID 2811764

IUPAC1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESO=C(CSc1nccc(-c2cccs2)n1)c1ccccc1
InChIInChI=1S/C16H12N2OS2/c19-14(12-5-2-1-3-6-12)11-21-16-17-9-8-13(18-16)15-7-4-10-20-15/h1-10H,11H2
InChIKeyRQHBSNMLAGLHHN-UHFFFAOYSA-N
MW312.42 g/mol
LogP4.18
Rot. Bonds5

About 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2811764) has the molecular formula C16H12N2OS2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID2811764
Molecular FormulaC16H12N2OS2
Molecular Weight312.42 g/mol
Exact Mass312.04
IUPAC Name1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESO=C(CSc1nccc(-c2cccs2)n1)c1ccccc1
InChIInChI=1S/C16H12N2OS2/c19-14(12-5-2-1-3-6-12)11-21-16-17-9-8-13(18-16)15-7-4-10-20-15/h1-10H,11H2
InChIKeyRQHBSNMLAGLHHN-UHFFFAOYSA-N
XLogP4.18
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (CID 2811764) is 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is O=C(CSc1nccc(-c2cccs2)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is RQHBSNMLAGLHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS2/c19-14(12-5-2-1-3-6-12)11-21-16-17-9-8-13(18-16)15-7-4-10-20-15/h1-10H,11H2.
What are the key properties of 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 312.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2811764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).