[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C21H22N4O3S — CID 7566975

IUPAC[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C21H22N4O3S/c1-13-6-9-17(10-7-13)20(27)16(4)28-19(26)12-29-21-22-23-24-25(21)18-11-14(2)5-8-15(18)3/h5-11,16H,12H2,1-4H3/t16-/m1/s1
InChIKeyXKFPXAHHHPOFTF-MRXNPFEDSA-N
MW410.50 g/mol
LogP3.49
Rot. Bonds7

About [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 7566975) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID7566975
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C21H22N4O3S/c1-13-6-9-17(10-7-13)20(27)16(4)28-19(26)12-29-21-22-23-24-25(21)18-11-14(2)5-8-15(18)3/h5-11,16H,12H2,1-4H3/t16-/m1/s1
InChIKeyXKFPXAHHHPOFTF-MRXNPFEDSA-N
XLogP3.49
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567010
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-(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-(2,4,5-trimethylphenyl)ethanone
CID 7877747
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
(2S)-1-(3,4-dimethylphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7877902
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921
(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
2-(2-fluorophenyl)sulfanylethyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567154
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581661
1-(4-acetylpiperazin-1-yl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2388605

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 7566975) is [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is Cc1ccc(C(=O)[C@@H](C)OC(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1.
What is the InChIKey of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is XKFPXAHHHPOFTF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-6-9-17(10-7-13)20(27)16(4)28-19(26)12-29-21-22-23-24-25(21)18-11-14(2)5-8-15(18)3/h5-11,16H,12H2,1-4H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 410.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 7566975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).