2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone

C17H23N5O2S — CID 47079863

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone
SMILESCCC1CN(C(=O)CSc2nnnn2-c2cccc(C)c2C)CCO1
InChIInChI=1S/C17H23N5O2S/c1-4-14-10-21(8-9-24-14)16(23)11-25-17-18-19-20-22(17)15-7-5-6-12(2)13(15)3/h5-7,14H,4,8-11H2,1-3H3
InChIKeyYYYXEULURONJFN-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.01
Rot. Bonds5

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone (PubChem CID 47079863) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone
PubChem CID47079863
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone
SMILESCCC1CN(C(=O)CSc2nnnn2-c2cccc(C)c2C)CCO1
InChIInChI=1S/C17H23N5O2S/c1-4-14-10-21(8-9-24-14)16(23)11-25-17-18-19-20-22(17)15-7-5-6-12(2)13(15)3/h5-7,14H,4,8-11H2,1-3H3
InChIKeyYYYXEULURONJFN-UHFFFAOYSA-N
XLogP2.01
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 52511234
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8799158
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 84838453
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 36623267
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 8686112
1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47079861
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9205950
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41210666
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 41210663
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[(2R)-2-methylmorpholin-4-yl]ethanone
CID 41460013
4-[2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 8934372
1-(2-ethylmorpholin-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 48551246

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone (CID 47079863) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone is CCC1CN(C(=O)CSc2nnnn2-c2cccc(C)c2C)CCO1.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone?
The InChIKey is YYYXEULURONJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-4-14-10-21(8-9-24-14)16(23)11-25-17-18-19-20-22(17)15-7-5-6-12(2)13(15)3/h5-7,14H,4,8-11H2,1-3H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone has a molecular weight of 361.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-ethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 47079863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).