1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline

C18H20N4O2S2 — CID 2017731

IUPAC1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCC(C)CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIInChI=1S/C18H20N4O2S2/c1-13(2)9-10-21-12-22(26(23,24)16-8-5-11-25-16)18-17(21)19-14-6-3-4-7-15(14)20-18/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyXNSNEAXNRWYFBD-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline

1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline (PubChem CID 2017731) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
PubChem CID2017731
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCC(C)CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIInChI=1S/C18H20N4O2S2/c1-13(2)9-10-21-12-22(26(23,24)16-8-5-11-25-16)18-17(21)19-14-6-3-4-7-15(14)20-18/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyXNSNEAXNRWYFBD-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The IUPAC name of 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline (CID 2017731) is 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The canonical SMILES for 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline is CC(C)CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21.
What is the InChIKey of 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The InChIKey is XNSNEAXNRWYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-13(2)9-10-21-12-22(26(23,24)16-8-5-11-25-16)18-17(21)19-14-6-3-4-7-15(14)20-18/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline has a molecular weight of 388.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 2017731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).