3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione

C13H14N4O2S — CID 115979920

IUPAC3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Sc2nc3ccc(N)cc3[nH]2)C1=O
InChIInChI=1S/C13H14N4O2S/c1-2-17-11(18)6-10(12(17)19)20-13-15-8-4-3-7(14)5-9(8)16-13/h3-5,10H,2,6,14H2,1H3,(H,15,16)
InChIKeyVZKOATJWUJSOJN-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.38
Rot. Bonds3

About 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione

3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione (PubChem CID 115979920) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
PubChem CID115979920
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Sc2nc3ccc(N)cc3[nH]2)C1=O
InChIInChI=1S/C13H14N4O2S/c1-2-17-11(18)6-10(12(17)19)20-13-15-8-4-3-7(14)5-9(8)16-13/h3-5,10H,2,6,14H2,1H3,(H,15,16)
InChIKeyVZKOATJWUJSOJN-UHFFFAOYSA-N
XLogP1.38
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841
2-(2-methyloxolan-3-yl)sulfanyl-3H-benzimidazol-5-amine
CID 107747619
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585578
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 115979938
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-cyclopropylacetic acid
CID 112645737
(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 51458074
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-ethyl-3H-benzimidazol-5-amine
CID 3094372
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 115979905

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione (CID 115979920) is 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(Sc2nc3ccc(N)cc3[nH]2)C1=O.
What is the InChIKey of 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
The InChIKey is VZKOATJWUJSOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-17-11(18)6-10(12(17)19)20-13-15-8-4-3-7(14)5-9(8)16-13/h3-5,10H,2,6,14H2,1H3,(H,15,16).
What are the key properties of 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione?
3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione has a molecular weight of 290.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 115979920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).