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

C17H16N4O4S — CID 653826

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C17H16N4O4S/c1-24-13-6-4-12(5-7-13)14(22)11-25-16(23)8-9-21-19-17(18-20-21)15-3-2-10-26-15/h2-7,10H,8-9,11H2,1H3
InChIKeyKBHBQOCRVPLVRM-UHFFFAOYSA-N
MW372.41 g/mol
LogP2.23
Rot. Bonds8

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

[2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate (PubChem CID 653826) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate
PubChem CID653826
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C17H16N4O4S/c1-24-13-6-4-12(5-7-13)14(22)11-25-16(23)8-9-21-19-17(18-20-21)15-3-2-10-26-15/h2-7,10H,8-9,11H2,1H3
InChIKeyKBHBQOCRVPLVRM-UHFFFAOYSA-N
XLogP2.23
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-methylphenyl)tetrazol-2-yl]propanoate
CID 1150139
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-ethylphenyl)tetrazol-2-yl]propanoate
CID 1150140
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]propanoate
CID 1150142
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8542475
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677789
propan-2-yl 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 862090
3-[5-(4-methoxyphenyl)tetrazol-2-yl]propanoic acid
CID 860833
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8541692
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 51207708
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(5-thiophen-2-yltetrazol-2-yl)acetate
CID 8541753
6-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyridine-3-carbohydrazide
CID 162443651
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(4-methoxyphenyl)sulfonylpropanoate
CID 19646576

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate (CID 653826) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate is COc1ccc(C(=O)COC(=O)CCn2nnc(-c3cccs3)n2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate?
The InChIKey is KBHBQOCRVPLVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-24-13-6-4-12(5-7-13)14(22)11-25-16(23)8-9-21-19-17(18-20-21)15-3-2-10-26-15/h2-7,10H,8-9,11H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate has a molecular weight of 372.41 g/mol, XLogP of 2.23, 8 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] 3-(5-thiophen-2-yltetrazol-2-yl)propanoate is sourced from PubChem (CID 653826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).