1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

C22H22N2O2S — CID 18275943

IUPAC1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C22H22N2O2S/c1-15(25)17-8-11-21(26-2)18(12-17)14-27-22-23-13-20(24(22)19-9-10-19)16-6-4-3-5-7-16/h3-8,11-13,19H,9-10,14H2,1-2H3
InChIKeyVQMNYFVHCWKNKX-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.39
Rot. Bonds7

About 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 18275943) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID18275943
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncc(-c2ccccc2)n1C1CC1
InChIInChI=1S/C22H22N2O2S/c1-15(25)17-8-11-21(26-2)18(12-17)14-27-22-23-13-20(24(22)19-9-10-19)16-6-4-3-5-7-16/h3-8,11-13,19H,9-10,14H2,1-2H3
InChIKeyVQMNYFVHCWKNKX-UHFFFAOYSA-N
XLogP5.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone (CID 18275943) is 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1ncc(-c2ccccc2)n1C1CC1.
What is the InChIKey of 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is VQMNYFVHCWKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15(25)17-8-11-21(26-2)18(12-17)14-27-22-23-13-20(24(22)19-9-10-19)16-6-4-3-5-7-16/h3-8,11-13,19H,9-10,14H2,1-2H3.
What are the key properties of 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 378.50 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 18275943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).