1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one

C13H15N3OS — CID 168709436

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3OS/c17-13-7-9(18)8-16(13)6-5-12-14-10-3-1-2-4-11(10)15-12/h1-4,9,18H,5-8H2,(H,14,15)
InChIKeyNIBOJMNFIUSUCO-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.64
Rot. Bonds3

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one

1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709436) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709436
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1CCc1nc2ccccc2[nH]1
InChIInChI=1S/C13H15N3OS/c17-13-7-9(18)8-16(13)6-5-12-14-10-3-1-2-4-11(10)15-12/h1-4,9,18H,5-8H2,(H,14,15)
InChIKeyNIBOJMNFIUSUCO-UHFFFAOYSA-N
XLogP1.64
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloropyrrolidin-2-one
CID 168688678
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663130
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-ethenylpyrrolidin-2-one
CID 168685350
1-[2-(1H-benzimidazol-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718272
4-(1H-benzimidazol-2-yl)-1-(2-phenylethyl)pyrrolidin-2-one
CID 6460887
4-(1H-benzimidazol-2-ylmethylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 45231611
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
S-[[1-(1H-benzimidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667859
2-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82474562
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94068245
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
CID 87640795
CID 87640795

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one (CID 168709436) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1CCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is NIBOJMNFIUSUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c17-13-7-9(18)8-16(13)6-5-12-14-10-3-1-2-4-11(10)15-12/h1-4,9,18H,5-8H2,(H,14,15).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one?
1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 261.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).