2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde

C23H22N4OS — CID 167116957

IUPAC2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde
SMILESCC(C)c1c2nccnc2c(C(C)C)c2[nH]c(=S)c(-c3ccccc3C=O)nc12
InChIInChI=1S/C23H22N4OS/c1-12(2)16-19-20(25-10-9-24-19)17(13(3)4)22-21(16)26-18(23(29)27-22)15-8-6-5-7-14(15)11-28/h5-13H,1-4H3,(H,27,29)
InChIKeyJFUWJLXVDPKOGQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.96
Rot. Bonds4

About 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde

2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde (PubChem CID 167116957) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde
PubChem CID167116957
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde
SMILESCC(C)c1c2nccnc2c(C(C)C)c2[nH]c(=S)c(-c3ccccc3C=O)nc12
InChIInChI=1S/C23H22N4OS/c1-12(2)16-19-20(25-10-9-24-19)17(13(3)4)22-21(16)26-18(23(29)27-22)15-8-6-5-7-14(15)11-28/h5-13H,1-4H3,(H,27,29)
InChIKeyJFUWJLXVDPKOGQ-UHFFFAOYSA-N
XLogP5.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde?
The IUPAC name of 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde (CID 167116957) is 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde?
The canonical SMILES for 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde is CC(C)c1c2nccnc2c(C(C)C)c2[nH]c(=S)c(-c3ccccc3C=O)nc12.
What is the InChIKey of 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde?
The InChIKey is JFUWJLXVDPKOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-12(2)16-19-20(25-10-9-24-19)17(13(3)4)22-21(16)26-18(23(29)27-22)15-8-6-5-7-14(15)11-28/h5-13H,1-4H3,(H,27,29).
What are the key properties of 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde?
2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde has a molecular weight of 402.52 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,10-di(propan-2-yl)-2-sulfanylidene-1H-pyrazino[2,3-g]quinoxalin-3-yl]benzaldehyde is sourced from PubChem (CID 167116957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).