1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

C17H13ClN2OS2 — CID 2811866

IUPAC1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nccc(-c3cccs3)n2)ccc1Cl
InChIInChI=1S/C17H13ClN2OS2/c1-11-9-12(4-5-13(11)18)15(21)10-23-17-19-7-6-14(20-17)16-3-2-8-22-16/h2-9H,10H2,1H3
InChIKeyOZAXREBXYGQYDQ-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.14
Rot. Bonds5

About 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone

1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2811866) has the molecular formula C17H13ClN2OS2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
PubChem CID2811866
Molecular FormulaC17H13ClN2OS2
Molecular Weight360.89 g/mol
Exact Mass360.02
IUPAC Name1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nccc(-c3cccs3)n2)ccc1Cl
InChIInChI=1S/C17H13ClN2OS2/c1-11-9-12(4-5-13(11)18)15(21)10-23-17-19-7-6-14(20-17)16-3-2-8-22-16/h2-9H,10H2,1H3
InChIKeyOZAXREBXYGQYDQ-UHFFFAOYSA-N
XLogP5.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone (CID 2811866) is 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nccc(-c3cccs3)n2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is OZAXREBXYGQYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS2/c1-11-9-12(4-5-13(11)18)15(21)10-23-17-19-7-6-14(20-17)16-3-2-8-22-16/h2-9H,10H2,1H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone?
1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 360.89 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2811866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).