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

C23H22N4O2S — CID 665687

IUPAC2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H22N4O2S/c1-16-24-21-18-9-5-6-10-19(18)29-22(21)23(25-16)30-15-20(28)27-13-11-26(12-14-27)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3
InChIKeyPBJSJIHPYMKYDU-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.13
Rot. Bonds4

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

2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 665687) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID665687
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H22N4O2S/c1-16-24-21-18-9-5-6-10-19(18)29-22(21)23(25-16)30-15-20(28)27-13-11-26(12-14-27)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3
InChIKeyPBJSJIHPYMKYDU-UHFFFAOYSA-N
XLogP4.13
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 665687) is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is PBJSJIHPYMKYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16-24-21-18-9-5-6-10-19(18)29-22(21)23(25-16)30-15-20(28)27-13-11-26(12-14-27)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3.
What are the key properties of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 418.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 665687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).