[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C26H22N4O3S — CID 4844075

IUPAC[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1
InChIInChI=1S/C26H22N4O3S/c1-16-7-8-17(2)23(11-16)30-26(27-28-29-30)34-15-25(32)33-14-24(31)20-10-9-19-12-18-5-3-4-6-21(18)22(19)13-20/h3-11,13H,12,14-15H2,1-2H3
InChIKeyPXAMTWGDVMTUGI-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.37
Rot. Bonds7

About [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 4844075) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID4844075
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1
InChIInChI=1S/C26H22N4O3S/c1-16-7-8-17(2)23(11-16)30-26(27-28-29-30)34-15-25(32)33-14-24(31)20-10-9-19-12-18-5-3-4-6-21(18)22(19)13-20/h3-11,13H,12,14-15H2,1-2H3
InChIKeyPXAMTWGDVMTUGI-UHFFFAOYSA-N
XLogP4.37
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921
2-(2-fluorophenyl)sulfanylethyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567154
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567192
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581661
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489133
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 4844075) is [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1.
What is the InChIKey of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is PXAMTWGDVMTUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-16-7-8-17(2)23(11-16)30-26(27-28-29-30)34-15-25(32)33-14-24(31)20-10-9-19-12-18-5-3-4-6-21(18)22(19)13-20/h3-11,13H,12,14-15H2,1-2H3.
What are the key properties of [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
[2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 470.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-3-yl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 4844075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).