S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H15N3O2S — CID 168706151

IUPACS-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C14H15N3O2S/c1-9(18)20-11-5-14(19)17(7-11)6-10-2-3-12-13(4-10)16-8-15-12/h2-4,8,11H,5-7H2,1H3,(H,15,16)
InChIKeyIBKSWIQONIUUIP-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.94
Rot. Bonds3

About S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706151) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706151
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameS-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C14H15N3O2S/c1-9(18)20-11-5-14(19)17(7-11)6-10-2-3-12-13(4-10)16-8-15-12/h2-4,8,11H,5-7H2,1H3,(H,15,16)
InChIKeyIBKSWIQONIUUIP-UHFFFAOYSA-N
XLogP1.94
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
(3S)-3-amino-1-(3H-benzimidazol-5-ylmethyl)pyrrolidin-2-one
CID 70024616
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22292855
(3S)-N-(3H-benzimidazol-5-ylmethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 126431332
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705499

Frequently Asked Questions

What is the IUPAC name of S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706151) is S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2ccc3nc[nH]c3c2)C1.
What is the InChIKey of S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is IBKSWIQONIUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9(18)20-11-5-14(19)17(7-11)6-10-2-3-12-13(4-10)16-8-15-12/h2-4,8,11H,5-7H2,1H3,(H,15,16).
What are the key properties of S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 289.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).