5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol

C28H29N3O3S11 — CID 166925144

IUPAC5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol
SMILESCc1cc(OCc2cnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H29N3O3S11/c1-16-12-20(7-10-22(16)17-5-8-21(9-6-17)45(2,32)33)34-15-19-14-30-23(31(19)18-4-3-11-29-13-18)44-28(43)26(39,40)24(35,36)25(37,38)27(28,41)42/h3-14,35-43H,15H2,1-2H3
InChIKeyGYEKTLUJQROVAB-UHFFFAOYSA-N
MW808.29 g/mol
LogP7.18
Rot. Bonds8

About 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol

5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol (PubChem CID 166925144) has the molecular formula C28H29N3O3S11 and a molecular weight of 808.29 g/mol. Its IUPAC name is 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol.

Molecular Properties

Compound Name5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol
PubChem CID166925144
Molecular FormulaC28H29N3O3S11
Molecular Weight808.29 g/mol
Exact Mass806.91
IUPAC Name5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol
SMILESCc1cc(OCc2cnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H29N3O3S11/c1-16-12-20(7-10-22(16)17-5-8-21(9-6-17)45(2,32)33)34-15-19-14-30-23(31(19)18-4-3-11-29-13-18)44-28(43)26(39,40)24(35,36)25(37,38)27(28,41)42/h3-14,35-43H,15H2,1-2H3
InChIKeyGYEKTLUJQROVAB-UHFFFAOYSA-N
XLogP7.18
TPSA74.08 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500808.29
LogP ≤ 57.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol
CID 139298436
5-[[5-[[3-methyl-4-[3-[(1-methylpiperidin-4-yl)amino]prop-1-ynyl]phenoxy]methyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]cyclopentane-1,1,2,2,3,3,4,4,5-nonathiol
CID 139298927
3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
CID 167011205
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(phenoxymethyl)imidazole
CID 22998190
2-methyl-5-[4-(4-methylsulfonylphenyl)furan-3-yl]pyridine
CID 22181944
3-[4-(methoxymethoxy)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 155561849
3-methyl-2-(3-methyl-4-pyridin-3-ylphenyl)-5-pyridin-3-ylpyridine
CID 102045011
3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71520308
2-(5-methylsulfonyl-2-pyridinyl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 59280215
3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine
CID 170243123
ethyl 1-(4-methylsulfonylphenyl)-2-pyridin-3-ylimidazole-4-carboxylate
CID 10499452
1,3-dimethyl-5-[(4-methylsulfonylphenoxy)methyl]benzene
CID 23017924

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
The IUPAC name of 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol (CID 166925144) is 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol.
What is the SMILES notation for 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
The canonical SMILES for 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol is Cc1cc(OCc2cnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
The InChIKey is GYEKTLUJQROVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S11/c1-16-12-20(7-10-22(16)17-5-8-21(9-6-17)45(2,32)33)34-15-19-14-30-23(31(19)18-4-3-11-29-13-18)44-28(43)26(39,40)24(35,36)25(37,38)27(28,41)42/h3-14,35-43H,15H2,1-2H3.
What are the key properties of 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol?
5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol has a molecular weight of 808.29 g/mol, XLogP of 7.18, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1-pyridin-3-ylimidazol-2-yl]sulfanylcyclopentane-1,1,2,2,3,3,4,4,5-nonathiol is sourced from PubChem (CID 166925144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).