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

C22H20N4O2S — CID 663421

IUPAC2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H20N4O2S/c27-19(26-12-10-25(11-13-26)16-6-2-1-3-7-16)14-29-22-21-20(23-15-24-22)17-8-4-5-9-18(17)28-21/h1-9,15H,10-14H2
InChIKeyXSAKRAHRDDOCBH-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.82
Rot. Bonds4

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

2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 663421) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID663421
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ncnc2c1oc1ccccc12)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H20N4O2S/c27-19(26-12-10-25(11-13-26)16-6-2-1-3-7-16)14-29-22-21-20(23-15-24-22)17-8-4-5-9-18(17)28-21/h1-9,15H,10-14H2
InChIKeyXSAKRAHRDDOCBH-UHFFFAOYSA-N
XLogP3.82
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 663421) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1ncnc2c1oc1ccccc12)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is XSAKRAHRDDOCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c27-19(26-12-10-25(11-13-26)16-6-2-1-3-7-16)14-29-22-21-20(23-15-24-22)17-8-4-5-9-18(17)28-21/h1-9,15H,10-14H2.
What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 404.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 663421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).