2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone

C23H22N4OS — CID 46259510

IUPAC2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCN(c2nc3ccccc3n3cccc23)CC1
InChIInChI=1S/C23H22N4OS/c28-22(17-29-18-7-2-1-3-8-18)25-13-15-26(16-14-25)23-21-11-6-12-27(21)20-10-5-4-9-19(20)24-23/h1-12H,13-17H2
InChIKeyOBSAVEQWVIPWHK-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.93
Rot. Bonds4

About 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone

2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone (PubChem CID 46259510) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone
PubChem CID46259510
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(CSc1ccccc1)N1CCN(c2nc3ccccc3n3cccc23)CC1
InChIInChI=1S/C23H22N4OS/c28-22(17-29-18-7-2-1-3-8-18)25-13-15-26(16-14-25)23-21-11-6-12-27(21)20-10-5-4-9-19(20)24-23/h1-12H,13-17H2
InChIKeyOBSAVEQWVIPWHK-UHFFFAOYSA-N
XLogP3.93
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone (CID 46259510) is 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone is O=C(CSc1ccccc1)N1CCN(c2nc3ccccc3n3cccc23)CC1.
What is the InChIKey of 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is OBSAVEQWVIPWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c28-22(17-29-18-7-2-1-3-8-18)25-13-15-26(16-14-25)23-21-11-6-12-27(21)20-10-5-4-9-19(20)24-23/h1-12H,13-17H2.
What are the key properties of 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone?
2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 402.52 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46259510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).