2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

C14H17N3OS — CID 2523454

IUPAC2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc2nc(SCC(=O)N3CCCC3)[nH]c2c1
InChIInChI=1S/C14H17N3OS/c1-10-4-5-11-12(8-10)16-14(15-11)19-9-13(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16)
InChIKeySRBJGQIYWUGABV-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.59
Rot. Bonds3

About 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone

2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2523454) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2523454
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc2nc(SCC(=O)N3CCCC3)[nH]c2c1
InChIInChI=1S/C14H17N3OS/c1-10-4-5-11-12(8-10)16-14(15-11)19-9-13(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16)
InChIKeySRBJGQIYWUGABV-UHFFFAOYSA-N
XLogP2.59
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrrolidine-2,5-dione, 1-[4-(2-benzimidazolylthiomethyl)phenyl]-
CID 604704
1-{5-[4,5-Bis-(4-dimethylamino-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-1-heptyl-3-isopropyl-urea
CID 9938743
1-[(1H-benzimidazol-2-ylthio)acetyl]-N-(1,1'-biphenyl-2-yl)-L-prolinamide
CID 44454577
(2S)-1-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454917
2-[4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazin-1-yl]-3H-benzimidazole-5-carbonitrile
CID 66559300
2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 756022
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzylacetamide
CID 721830
2-(1H-benzimidazol-2-ylsulfanyl)-1-piperidin-1-ylethanone
CID 757389
N-(4-cyanophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 776782
Leminoprazole
CID 65881
2-(1H-Benzimidazol-2-ylthio)-N,N-diethylethanamine
CID 28909
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-phenyl-
CID 207449

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone (CID 2523454) is 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is Cc1ccc2nc(SCC(=O)N3CCCC3)[nH]c2c1.
What is the InChIKey of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is SRBJGQIYWUGABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-4-5-11-12(8-10)16-14(15-11)19-9-13(18)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 275.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2523454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).