[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

C12H14N4O4S — CID 46428081

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)c1sccc1-n1cnnn1
InChIInChI=1S/C12H14N4O4S/c1-12(2,3)20-9(17)6-19-11(18)10-8(4-5-21-10)16-7-13-14-15-16/h4-5,7H,6H2,1-3H3
InChIKeyOVSCSWBUFJGIGO-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.22
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (PubChem CID 46428081) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
PubChem CID46428081
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)COC(=O)c1sccc1-n1cnnn1
InChIInChI=1S/C12H14N4O4S/c1-12(2,3)20-9(17)6-19-11(18)10-8(4-5-21-10)16-7-13-14-15-16/h4-5,7H,6H2,1-3H3
InChIKeyOVSCSWBUFJGIGO-UHFFFAOYSA-N
XLogP1.22
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

phenacyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428094
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 154860819
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428060
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 98764714
2-(3-methylbutoxy)ethyl 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 60554745
[2-(2,3-dichloroanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55644744
ethyl 3-methyl-5-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55704881
methyl 2-[[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]acetate
CID 43623271
ethyl 5-ethyl-2-[[2-[3-(tetrazol-1-yl)thiophene-2-carbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 55704821
N,N-dimethyl-3-(tetrazol-1-yl)thiophene-2-carboxamide
CID 47323771
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 55705057
methyl 2-[methyl-[3-(tetrazol-1-yl)thiophene-2-carbonyl]amino]acetate
CID 43623319

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate (CID 46428081) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is CC(C)(C)OC(=O)COC(=O)c1sccc1-n1cnnn1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
The InChIKey is OVSCSWBUFJGIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-12(2,3)20-9(17)6-19-11(18)10-8(4-5-21-10)16-7-13-14-15-16/h4-5,7H,6H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 46428081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).