methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate

C16H19N3O3S — CID 4085274

IUPACmethyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C16H19N3O3S/c1-22-15(21)11-23-16-17-12-6-2-3-7-13(12)19(16)10-14(20)18-8-4-5-9-18/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyKRQPRCGHRYGLSP-UHFFFAOYSA-N
MW333.41 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate

methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate (PubChem CID 4085274) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
PubChem CID4085274
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namemethyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1
InChIInChI=1S/C16H19N3O3S/c1-22-15(21)11-23-16-17-12-6-2-3-7-13(12)19(16)10-14(20)18-8-4-5-9-18/h2-3,6-7H,4-5,8-11H2,1H3
InChIKeyKRQPRCGHRYGLSP-UHFFFAOYSA-N
XLogP1.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
N-(2,5-dimethoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3229869
N-(5-chloro-2-methoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 1440945
methyl 2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-1-yl]acetate
CID 859540
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3229873
2-[2-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 51686464
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
methyl 1-[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]piperidine-4-carboxylate
CID 7246530
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
1-(azocan-1-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 78771129

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate (CID 4085274) is methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate is COC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1.
What is the InChIKey of methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate?
The InChIKey is KRQPRCGHRYGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-22-15(21)11-23-16-17-12-6-2-3-7-13(12)19(16)10-14(20)18-8-4-5-9-18/h2-3,6-7H,4-5,8-11H2,1H3.
What are the key properties of methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate?
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate has a molecular weight of 333.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 4085274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).