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

C21H16N4O4S2 — CID 2027931

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESO=S(=O)(c1cccs1)N1CN(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21
InChIInChI=1S/C21H16N4O4S2/c26-31(27,19-6-3-9-30-19)25-12-24(11-14-7-8-17-18(10-14)29-13-28-17)20-21(25)23-16-5-2-1-4-15(16)22-20/h1-10H,11-13H2
InChIKeyBQRIUSCHECVLGM-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.59
Rot. Bonds4

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

1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline (PubChem CID 2027931) has the molecular formula C21H16N4O4S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
PubChem CID2027931
Molecular FormulaC21H16N4O4S2
Molecular Weight452.52 g/mol
Exact Mass452.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline
SMILESO=S(=O)(c1cccs1)N1CN(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21
InChIInChI=1S/C21H16N4O4S2/c26-31(27,19-6-3-9-30-19)25-12-24(11-14-7-8-17-18(10-14)29-13-28-17)20-21(25)23-16-5-2-1-4-15(16)22-20/h1-10H,11-13H2
InChIKeyBQRIUSCHECVLGM-UHFFFAOYSA-N
XLogP3.59
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)sulfonyl-2H-imidazo[4,5-b]quinoxaline
CID 2010612
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-thiophen-2-ylquinoxaline
CID 10499889
3-(2,5-dichlorophenyl)sulfonyl-1-[(4-fluorophenyl)methyl]-2H-imidazo[4,5-b]quinoxaline
CID 2025211
1-(1,3-benzodioxol-5-yl)-4-thiophen-2-ylsulfonylpiperazine
CID 113079667
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylthiophene-2-sulfonamide
CID 17457424
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-5-bromothiophene-2-sulfonamide
CID 2329982
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 651313
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-amine
CID 2009206
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 27555302
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline (CID 2027931) is 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline is O=S(=O)(c1cccs1)N1CN(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
The InChIKey is BQRIUSCHECVLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S2/c26-31(27,19-6-3-9-30-19)25-12-24(11-14-7-8-17-18(10-14)29-13-28-17)20-21(25)23-16-5-2-1-4-15(16)22-20/h1-10H,11-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline?
1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline has a molecular weight of 452.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonyl-2H-imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 2027931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).