2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one

C22H20N2O2S — CID 10339500

IUPAC2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C22H20N2O2S/c1-15-12-18(26-19(25)13-15)14-27-22-23-20(16-8-4-2-5-9-16)21(24-22)17-10-6-3-7-11-17/h2-11,13,18H,12,14H2,1H3,(H,23,24)
InChIKeyRVDAQMUFBMEFKC-UHFFFAOYSA-N
MW376.48 g/mol
LogP5.10
Rot. Bonds5

About 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 10339500) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID10339500
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC1=CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C22H20N2O2S/c1-15-12-18(26-19(25)13-15)14-27-22-23-20(16-8-4-2-5-9-16)21(24-22)17-10-6-3-7-11-17/h2-11,13,18H,12,14H2,1H3,(H,23,24)
InChIKeyRVDAQMUFBMEFKC-UHFFFAOYSA-N
XLogP5.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one (CID 10339500) is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is CC1=CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1.
What is the InChIKey of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is RVDAQMUFBMEFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-15-12-18(26-19(25)13-15)14-27-22-23-20(16-8-4-2-5-9-16)21(24-22)17-10-6-3-7-11-17/h2-11,13,18H,12,14H2,1H3,(H,23,24).
What are the key properties of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one?
2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 376.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanylmethyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 10339500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).