2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C19H20N4O2S2 — CID 112814543

IUPAC2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(SCC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-25-14-2-4-15(5-3-14)27-12-17(24)22-7-9-23(10-8-22)18-16-6-11-26-19(16)21-13-20-18/h2-6,11,13H,7-10,12H2,1H3
InChIKeyVMTDACJIFMBIAG-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 112814543) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID112814543
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(SCC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-25-14-2-4-15(5-3-14)27-12-17(24)22-7-9-23(10-8-22)18-16-6-11-26-19(16)21-13-20-18/h2-6,11,13H,7-10,12H2,1H3
InChIKeyVMTDACJIFMBIAG-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)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-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 112814543) is 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is COc1ccc(SCC(=O)N2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is VMTDACJIFMBIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-25-14-2-4-15(5-3-14)27-12-17(24)22-7-9-23(10-8-22)18-16-6-11-26-19(16)21-13-20-18/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 400.53 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 112814543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).