[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

C16H14N4O4S — CID 8677789

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)Cn2nnc(-c3ccsc3)n2)cc1
InChIInChI=1S/C16H14N4O4S/c1-23-13-4-2-11(3-5-13)14(21)9-24-15(22)8-20-18-16(17-19-20)12-6-7-25-10-12/h2-7,10H,8-9H2,1H3
InChIKeyXKSQTDRDFXNITM-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.84
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (PubChem CID 8677789) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
PubChem CID8677789
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESCOc1ccc(C(=O)COC(=O)Cn2nnc(-c3ccsc3)n2)cc1
InChIInChI=1S/C16H14N4O4S/c1-23-13-4-2-11(3-5-13)14(21)9-24-15(22)8-20-18-16(17-19-20)12-6-7-25-10-12/h2-7,10H,8-9H2,1H3
InChIKeyXKSQTDRDFXNITM-UHFFFAOYSA-N
XLogP1.84
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8678039
N-methoxy-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 60709492
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-methylphenyl)tetrazol-2-yl]propanoate
CID 1150139
N-(2,4-dimethoxyphenyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 9128117
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate
CID 653826
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
CID 1150140
1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677714
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate
CID 1150142
[2-(4-chlorophenyl)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825511
(3,4-dichlorophenyl)methyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677471
2-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]oxyacetic acid
CID 63912512
methyl 4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]benzoate
CID 9128050

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (CID 8677789) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is COc1ccc(C(=O)COC(=O)Cn2nnc(-c3ccsc3)n2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The InChIKey is XKSQTDRDFXNITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-23-13-4-2-11(3-5-13)14(21)9-24-15(22)8-20-18-16(17-19-20)12-6-7-25-10-12/h2-7,10H,8-9H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate has a molecular weight of 358.38 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is sourced from PubChem (CID 8677789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).