2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile

C18H16N4O2S2 — CID 667182

IUPAC2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16N4O2S2/c19-12-15(26(23,24)16-8-5-11-25-16)17-18(22-9-3-4-10-22)21-14-7-2-1-6-13(14)20-17/h1-2,5-8,11,15H,3-4,9-10H2
InChIKeyLDZFLUKAAFJUEB-UHFFFAOYSA-N
MW384.49 g/mol
LogP3.33
Rot. Bonds4

About 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile

2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile (PubChem CID 667182) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
PubChem CID667182
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile
SMILESN#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1
InChIInChI=1S/C18H16N4O2S2/c19-12-15(26(23,24)16-8-5-11-25-16)17-18(22-9-3-4-10-22)21-14-7-2-1-6-13(14)20-17/h1-2,5-8,11,15H,3-4,9-10H2
InChIKeyLDZFLUKAAFJUEB-UHFFFAOYSA-N
XLogP3.33
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
CID 7586405
(2S)-2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-thiophen-2-ylsulfonylacetonitrile
CID 40852303
(2S)-2-(benzenesulfonyl)-2-(3-piperidin-1-ylquinoxalin-2-yl)acetonitrile
CID 7073710
(2S)-2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 39915624
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 40852282
2-[3-(azepan-1-yl)quinoxalin-2-yl]propanedinitrile
CID 23958780
(2R)-2-(4-methoxyphenyl)sulfonyl-2-[3-(4-phenylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 2022000
(2S)-2-(4-fluorophenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2003282
(2R)-2-(4-methylphenyl)sulfonyl-2-(3-morpholin-4-ylquinoxalin-2-yl)acetonitrile
CID 2002196
(2S)-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]-2-(4-methylphenyl)sulfonylacetonitrile
CID 41040448
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
CID 71559907
(2S)-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]-2-(4-fluorophenyl)sulfonylacetonitrile
CID 40852292

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile?
The IUPAC name of 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile (CID 667182) is 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile?
The canonical SMILES for 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile is N#CC(c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1cccs1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile?
The InChIKey is LDZFLUKAAFJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c19-12-15(26(23,24)16-8-5-11-25-16)17-18(22-9-3-4-10-22)21-14-7-2-1-6-13(14)20-17/h1-2,5-8,11,15H,3-4,9-10H2.
What are the key properties of 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile?
2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile has a molecular weight of 384.49 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylquinoxalin-2-yl)-2-thiophen-2-ylsulfonylacetonitrile is sourced from PubChem (CID 667182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).