1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone

C21H24N2O3S — CID 112775591

IUPAC1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CCOC
InChIInChI=1S/C21H24N2O3S/c1-4-26-20-10-9-16(15(2)24)13-17(20)14-27-21-22-18-7-5-6-8-19(18)23(21)11-12-25-3/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyXGSYFFOEVSMRCA-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.58
Rot. Bonds9

About 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone

1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 112775591) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID112775591
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CCOC
InChIInChI=1S/C21H24N2O3S/c1-4-26-20-10-9-16(15(2)24)13-17(20)14-27-21-22-18-7-5-6-8-19(18)23(21)11-12-25-3/h5-10,13H,4,11-12,14H2,1-3H3
InChIKeyXGSYFFOEVSMRCA-UHFFFAOYSA-N
XLogP4.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4267164
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
N-(4-acetylphenyl)-3-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylpropanamide
CID 52546540
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829
N-ethyl-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505804
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
N-(4-ethoxyphenyl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 16505882
1-[4-methoxy-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 7235212
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798737
1-[4-ethoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2663085
1-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7690393

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone (CID 112775591) is 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CCOC.
What is the InChIKey of 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is XGSYFFOEVSMRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-26-20-10-9-16(15(2)24)13-17(20)14-27-21-22-18-7-5-6-8-19(18)23(21)11-12-25-3/h5-10,13H,4,11-12,14H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 384.50 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 112775591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).