2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C21H22N4O2S — CID 51139394

IUPAC2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOCCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2ccccc21
InChIInChI=1S/C21H22N4O2S/c1-27-14-13-24-19-10-6-5-9-18(19)22-21(24)28-15-20(26)25-12-11-17(23-25)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyMGKPUCFSMOSUGR-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.41
Rot. Bonds7

About 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 51139394) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID51139394
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOCCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2ccccc21
InChIInChI=1S/C21H22N4O2S/c1-27-14-13-24-19-10-6-5-9-18(19)22-21(24)28-15-20(26)25-12-11-17(23-25)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3
InChIKeyMGKPUCFSMOSUGR-UHFFFAOYSA-N
XLogP3.41
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 4026208
N-benzhydryl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 42966797
1-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 16505786
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24567573
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 24567588
(2S)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7043417
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
6-amino-1-(2-methoxyethyl)-5-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24567591
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 16505827
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7625772

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 51139394) is 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is COCCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nc2ccccc21.
What is the InChIKey of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is MGKPUCFSMOSUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-27-14-13-24-19-10-6-5-9-18(19)22-21(24)28-15-20(26)25-12-11-17(23-25)16-7-3-2-4-8-16/h2-10H,11-15H2,1H3.
What are the key properties of 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 394.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 51139394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).