1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one

C13H14N4O2S — CID 115979938

IUPAC1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESNc1ccc2nc(SCC(=O)N3CCCC3=O)[nH]c2c1
InChIInChI=1S/C13H14N4O2S/c14-8-3-4-9-10(6-8)16-13(15-9)20-7-12(19)17-5-1-2-11(17)18/h3-4,6H,1-2,5,7,14H2,(H,15,16)
InChIKeyRRHXTOVRSXUECK-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.39
Rot. Bonds3

About 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 115979938) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID115979938
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESNc1ccc2nc(SCC(=O)N3CCCC3=O)[nH]c2c1
InChIInChI=1S/C13H14N4O2S/c14-8-3-4-9-10(6-8)16-13(15-9)20-7-12(19)17-5-1-2-11(17)18/h3-4,6H,1-2,5,7,14H2,(H,15,16)
InChIKeyRRHXTOVRSXUECK-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 115979905
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-N-(cyclopenten-1-yl)-N-methylacetamide
CID 115979954
1-[2-(4-amino-2-methoxyphenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79830626
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 2510036
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
CID 115979948
5-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
CID 115979892
(E)-4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]but-2-enoic acid
CID 112645743
2-[(6-amino-1H-benzimidazol-2-yl)sulfonyl]-1-pyrrolidin-1-ylethanone
CID 61368965
ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4813972
1-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79143623

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one (CID 115979938) is 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one is Nc1ccc2nc(SCC(=O)N3CCCC3=O)[nH]c2c1.
What is the InChIKey of 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is RRHXTOVRSXUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-8-3-4-9-10(6-8)16-13(15-9)20-7-12(19)17-5-1-2-11(17)18/h3-4,6H,1-2,5,7,14H2,(H,15,16).
What are the key properties of 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 290.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 115979938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).