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

C21H18N4O2S2 — CID 2007451

IUPAC1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C21H18N4O2S2/c1-15-8-10-16(11-9-15)13-24-14-25(29(26,27)19-7-4-12-28-19)21-20(24)22-17-5-2-3-6-18(17)23-21/h2-12H,13-14H2,1H3
InChIKeyCFYYXRQSXBUWPI-UHFFFAOYSA-N
MW422.54 g/mol
LogP4.17
Rot. Bonds4

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

1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline (PubChem CID 2007451) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
PubChem CID2007451
Molecular FormulaC21H18N4O2S2
Molecular Weight422.54 g/mol
Exact Mass422.09
IUPAC Name1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESCc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIInChI=1S/C21H18N4O2S2/c1-15-8-10-16(11-9-15)13-24-14-25(29(26,27)19-7-4-12-28-19)21-20(24)22-17-5-2-3-6-18(17)23-21/h2-12H,13-14H2,1H3
InChIKeyCFYYXRQSXBUWPI-UHFFFAOYSA-N
XLogP4.17
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline (CID 2007451) is 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline is Cc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The InChIKey is CFYYXRQSXBUWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-15-8-10-16(11-9-15)13-24-14-25(29(26,27)19-7-4-12-28-19)21-20(24)22-17-5-2-3-6-18(17)23-21/h2-12H,13-14H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline has a molecular weight of 422.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 2007451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).