2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone

C21H28N2O4S — CID 24661572

IUPAC2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nc(C)c(C)n2C2CCCC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O4S/c1-13-14(2)23(16-8-6-7-9-16)21(22-13)28-12-17(24)15-10-18(25-3)20(27-5)19(11-15)26-4/h10-11,16H,6-9,12H2,1-5H3
InChIKeySLOGROWAENCJKZ-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.62
Rot. Bonds8

About 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone

2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 24661572) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID24661572
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nc(C)c(C)n2C2CCCC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O4S/c1-13-14(2)23(16-8-6-7-9-16)21(22-13)28-12-17(24)15-10-18(25-3)20(27-5)19(11-15)26-4/h10-11,16H,6-9,12H2,1-5H3
InChIKeySLOGROWAENCJKZ-UHFFFAOYSA-N
XLogP4.62
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone (CID 24661572) is 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(C(=O)CSc2nc(C)c(C)n2C2CCCC2)cc(OC)c1OC.
What is the InChIKey of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is SLOGROWAENCJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-13-14(2)23(16-8-6-7-9-16)21(22-13)28-12-17(24)15-10-18(25-3)20(27-5)19(11-15)26-4/h10-11,16H,6-9,12H2,1-5H3.
What are the key properties of 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 404.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 24661572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).