3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline

C17H16N4S — CID 943558

IUPAC3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline
SMILESCC[C@H](C)n1c(-c2cccs2)nc2nc3ccccc3nc21
InChIInChI=1S/C17H16N4S/c1-3-11(2)21-16(14-9-6-10-22-14)20-15-17(21)19-13-8-5-4-7-12(13)18-15/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyMVIZQVBDUVVXQS-NSHDSACASA-N
MW308.41 g/mol
LogP4.68
Rot. Bonds3

About 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline

3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline (PubChem CID 943558) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline
PubChem CID943558
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline
SMILESCC[C@H](C)n1c(-c2cccs2)nc2nc3ccccc3nc21
InChIInChI=1S/C17H16N4S/c1-3-11(2)21-16(14-9-6-10-22-14)20-15-17(21)19-13-8-5-4-7-12(13)18-15/h4-11H,3H2,1-2H3/t11-/m0/s1
InChIKeyMVIZQVBDUVVXQS-NSHDSACASA-N
XLogP4.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline?
The IUPAC name of 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline (CID 943558) is 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline?
The canonical SMILES for 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline is CC[C@H](C)n1c(-c2cccs2)nc2nc3ccccc3nc21.
What is the InChIKey of 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline?
The InChIKey is MVIZQVBDUVVXQS-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4S/c1-3-11(2)21-16(14-9-6-10-22-14)20-15-17(21)19-13-8-5-4-7-12(13)18-15/h4-11H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline?
3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline has a molecular weight of 308.41 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-2-thiophen-2-ylimidazo[4,5-b]quinoxaline is sourced from PubChem (CID 943558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).