2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone

C20H16ClN3O2S — CID 155530858

IUPAC2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H16ClN3O2S/c1-13(25)14-4-8-17(9-5-14)23-19-10-11-22-20(24-19)27-12-18(26)15-2-6-16(21)7-3-15/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyTYHOSIAPIOFHKD-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.05
Rot. Bonds7

About 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone

2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone (PubChem CID 155530858) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
PubChem CID155530858
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H16ClN3O2S/c1-13(25)14-4-8-17(9-5-14)23-19-10-11-22-20(24-19)27-12-18(26)15-2-6-16(21)7-3-15/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyTYHOSIAPIOFHKD-UHFFFAOYSA-N
XLogP5.05
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone 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-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone (CID 155530858) is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone is CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
The InChIKey is TYHOSIAPIOFHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-13(25)14-4-8-17(9-5-14)23-19-10-11-22-20(24-19)27-12-18(26)15-2-6-16(21)7-3-15/h2-11H,12H2,1H3,(H,22,23,24).
What are the key properties of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone?
2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone has a molecular weight of 397.89 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 155530858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).