2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid

C13H18N4O2S — CID 115431506

IUPAC2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid
SMILESCCC(CC)(Cn1nnnc1-c1sccc1C)C(=O)O
InChIInChI=1S/C13H18N4O2S/c1-4-13(5-2,12(18)19)8-17-11(14-15-16-17)10-9(3)6-7-20-10/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyDWADPFSZLKFDQT-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.60
Rot. Bonds6

About 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid

2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid (PubChem CID 115431506) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid
PubChem CID115431506
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid
SMILESCCC(CC)(Cn1nnnc1-c1sccc1C)C(=O)O
InChIInChI=1S/C13H18N4O2S/c1-4-13(5-2,12(18)19)8-17-11(14-15-16-17)10-9(3)6-7-20-10/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyDWADPFSZLKFDQT-UHFFFAOYSA-N
XLogP2.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-methylthiophen-2-yl)tetrazol-1-yl]acetic acid
CID 19427362
2-ethyl-2-[[5-(6-methyl-2-pyridinyl)tetrazol-1-yl]methyl]butanoic acid
CID 115431497
2-ethyl-2-[[5-(2-methylfuran-3-yl)tetrazol-1-yl]methyl]butanoic acid
CID 115431399
1-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 115437204
2-[[5-(3-chloro-4-pyridinyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid
CID 115431440
2-ethyl-2-[[5-(3-methylbutan-2-yl)tetrazol-1-yl]methyl]butanoic acid
CID 113308820
2-methyl-3-[5-(3-methylthiophen-2-yl)tetrazol-1-yl]butanoic acid
CID 113416689
3-[[5-(3-chlorothiophen-2-yl)tetrazol-1-yl]methyl]pentanoic acid
CID 81070225
2-ethyl-2-[(5-pentan-2-yltetrazol-1-yl)methyl]butanoic acid
CID 115431475
4-[5-(3-bromothiophen-2-yl)tetrazol-1-yl]-2-methylbutanoic acid
CID 80541512
2-[[5-(2-cyclopentylethyl)tetrazol-1-yl]methyl]-2-ethylbutanoic acid
CID 115431503
3-[5-(3,4-dimethylphenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 115429233

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid (CID 115431506) is 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid is CCC(CC)(Cn1nnnc1-c1sccc1C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid?
The InChIKey is DWADPFSZLKFDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-13(5-2,12(18)19)8-17-11(14-15-16-17)10-9(3)6-7-20-10/h6-7H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid?
2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[5-(3-methylthiophen-2-yl)tetrazol-1-yl]methyl]butanoic acid is sourced from PubChem (CID 115431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).