4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one

C18H19N3O2S — CID 94469761

IUPAC4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one
SMILESCN1CC(=O)Nc2cc(C(=O)N3CCC[C@H]3c3cccs3)ccc21
InChIInChI=1S/C18H19N3O2S/c1-20-11-17(22)19-13-10-12(6-7-14(13)20)18(23)21-8-2-4-15(21)16-5-3-9-24-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyITVZDZVARBJFCA-HNNXBMFYSA-N
MW341.44 g/mol
LogP3.11
Rot. Bonds2

About 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one

4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 94469761) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one
PubChem CID94469761
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one
SMILESCN1CC(=O)Nc2cc(C(=O)N3CCC[C@H]3c3cccs3)ccc21
InChIInChI=1S/C18H19N3O2S/c1-20-11-17(22)19-13-10-12(6-7-14(13)20)18(23)21-8-2-4-15(21)16-5-3-9-24-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyITVZDZVARBJFCA-HNNXBMFYSA-N
XLogP3.11
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1H-isoindol-5-yl-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 103998485
[4-(dimethylamino)phenyl]-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 30035561
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
2-sulfanylidene-7-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1H-quinazolin-4-one
CID 95045596
(6-methyl-3-pyridinyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 29284515
1-[3-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9440775
N-[2-methyl-5-(2-thiophen-2-ylpyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 55556761
[5-(2H-tetrazol-5-yl)furan-3-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 146146572
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
N,N-diethyl-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 51152885
(4-amino-1H-pyrrol-2-yl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 61115824
3-[3-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 94029885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one (CID 94469761) is 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one is CN1CC(=O)Nc2cc(C(=O)N3CCC[C@H]3c3cccs3)ccc21.
What is the InChIKey of 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is ITVZDZVARBJFCA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-20-11-17(22)19-13-10-12(6-7-14(13)20)18(23)21-8-2-4-15(21)16-5-3-9-24-16/h3,5-7,9-10,15H,2,4,8,11H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one?
4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 341.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 94469761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).