S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H16N4O2S — CID 168668004

IUPACS-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc3nc[nH]c3cc2N)C1
InChIInChI=1S/C14H16N4O2S/c1-8(19)21-6-9-2-14(20)18(5-9)13-4-12-11(3-10(13)15)16-7-17-12/h3-4,7,9H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyUVEGQMDKSZSHJS-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.78
Rot. Bonds3

About S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668004) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668004
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameS-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cc3nc[nH]c3cc2N)C1
InChIInChI=1S/C14H16N4O2S/c1-8(19)21-6-9-2-14(20)18(5-9)13-4-12-11(3-10(13)15)16-7-17-12/h3-4,7,9H,2,5-6,15H2,1H3,(H,16,17)
InChIKeyUVEGQMDKSZSHJS-UHFFFAOYSA-N
XLogP1.78
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6-amino-1H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709735
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(1H-indol-6-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668742
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
CID 168667028
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(2-fluoro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668884
S-[[1-(5-bromo-4-oxo-1H-pyridin-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668914
S-[[1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
S-[[1-(2-methylquinolin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667426
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510

Frequently Asked Questions

What is the IUPAC name of S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668004) is S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cc3nc[nH]c3cc2N)C1.
What is the InChIKey of S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is UVEGQMDKSZSHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-8(19)21-6-9-2-14(20)18(5-9)13-4-12-11(3-10(13)15)16-7-17-12/h3-4,7,9H,2,5-6,15H2,1H3,(H,16,17).
What are the key properties of S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 304.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(6-amino-1H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).