1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

C21H16N4O2S2 — CID 2021006

IUPAC1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESNc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C21H16N4O2S2/c22-20-19(29(26,27)17-11-6-12-28-17)18-21(24-16-10-5-4-9-15(16)23-18)25(20)13-14-7-2-1-3-8-14/h1-12H,13,22H2
InChIKeyASVVJSABVKPZKA-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.11
Rot. Bonds4

About 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine

1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2021006) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2021006
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC Name1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine
SMILESNc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C21H16N4O2S2/c22-20-19(29(26,27)17-11-6-12-28-17)18-21(24-16-10-5-4-9-15(16)23-18)25(20)13-14-7-2-1-3-8-14/h1-12H,13,22H2
InChIKeyASVVJSABVKPZKA-UHFFFAOYSA-N
XLogP4.11
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-Diaminopyrimidine-based antagonist, 8a
CID 11846624
2,4-Diaminopyrimidine-based antagonist, 8b
CID 11846625
UT-B-IN-1
CID 16019476
7-(5,6-Dimethyl-2-thiophen-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 52918390
7-(5,6-Dimethyl-2-thiophen-3-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 67607902
1-(4-fluorophenyl)-3-(phenylsulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 1915791
6-Thiophen-2-yl-6,12-dihydrobenzimidazolo[1,2-c]quinazoline
CID 3818611
1-butyl-3-(4-methylbenzenesulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CID 1886648
N-[1-Butyl-3-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]-benzenesulfonamide
CID 1930124
N-[1-Allyl-3-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]-benzenesulfonamide
CID 1942142
N-(3-cyano-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl)benzenesulfonamide
CID 2335503
N-Cyclohexyl-3-(phenylsulfonyl)thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidin-5-amine
CID 7185123

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine (CID 2021006) is 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is ASVVJSABVKPZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c22-20-19(29(26,27)17-11-6-12-28-17)18-21(24-16-10-5-4-9-15(16)23-18)25(20)13-14-7-2-1-3-8-14/h1-12H,13,22H2.
What are the key properties of 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine?
1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 420.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-thiophen-2-ylsulfonylpyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2021006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).