2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C24H24N4O2S — CID 3548543

IUPAC2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C24H24N4O2S/c1-2-20-25-22-18-10-6-7-11-19(18)30-23(22)24(26-20)31-16-21(29)28-14-12-27(13-15-28)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyCBPSIGVYKJTUOX-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.38
Rot. Bonds5

About 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 3548543) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID3548543
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C24H24N4O2S/c1-2-20-25-22-18-10-6-7-11-19(18)30-23(22)24(26-20)31-16-21(29)28-14-12-27(13-15-28)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3
InChIKeyCBPSIGVYKJTUOX-UHFFFAOYSA-N
XLogP4.38
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-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-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 3548543) is 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is CCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is CBPSIGVYKJTUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-2-20-25-22-18-10-6-7-11-19(18)30-23(22)24(26-20)31-16-21(29)28-14-12-27(13-15-28)17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3.
What are the key properties of 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 432.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3548543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).