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

C15H18N2O4S — CID 3577401

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nccn2C)cc(OC)c1OC
InChIInChI=1S/C15H18N2O4S/c1-17-6-5-16-15(17)22-9-11(18)10-7-12(19-2)14(21-4)13(8-10)20-3/h5-8H,9H2,1-4H3
InChIKeyCYLXGVFCOODKLX-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.42
Rot. Bonds7

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

2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 3577401) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID3577401
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)CSc2nccn2C)cc(OC)c1OC
InChIInChI=1S/C15H18N2O4S/c1-17-6-5-16-15(17)22-9-11(18)10-7-12(19-2)14(21-4)13(8-10)20-3/h5-8H,9H2,1-4H3
InChIKeyCYLXGVFCOODKLX-UHFFFAOYSA-N
XLogP2.42
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone (CID 3577401) is 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(C(=O)CSc2nccn2C)cc(OC)c1OC.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is CYLXGVFCOODKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-17-6-5-16-15(17)22-9-11(18)10-7-12(19-2)14(21-4)13(8-10)20-3/h5-8H,9H2,1-4H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 322.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 3577401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).