4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid

C10H10Br2N4O3S — CID 107967119

IUPAC4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1cc(Br)sc1Br
InChIInChI=1S/C10H10Br2N4O3S/c1-19-5(2-8(17)18)4-16-10(13-14-15-16)6-3-7(11)20-9(6)12/h3,5H,2,4H2,1H3,(H,17,18)
InChIKeyASTUZAAXKRATRJ-UHFFFAOYSA-N
MW426.09 g/mol
LogP2.42
Rot. Bonds6

About 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid

4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid (PubChem CID 107967119) has the molecular formula C10H10Br2N4O3S and a molecular weight of 426.09 g/mol. Its IUPAC name is 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
PubChem CID107967119
Molecular FormulaC10H10Br2N4O3S
Molecular Weight426.09 g/mol
Exact Mass423.88
IUPAC Name4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1cc(Br)sc1Br
InChIInChI=1S/C10H10Br2N4O3S/c1-19-5(2-8(17)18)4-16-10(13-14-15-16)6-3-7(11)20-9(6)12/h3,5H,2,4H2,1H3,(H,17,18)
InChIKeyASTUZAAXKRATRJ-UHFFFAOYSA-N
XLogP2.42
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(5-bromo-4-methylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160447
4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160599
4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160426
4-[5-(2-chloro-3-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160482
3-methoxy-4-[5-(2-methylfuran-3-yl)tetrazol-1-yl]butanoic acid
CID 103160595
4-[5-(3,5-dichlorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160413
3-methoxy-4-[5-(2-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 103160464
4-[5-(2-chloro-3-fluorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160437
4-[5-(4-ethylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160348
4-[5-(furan-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160591
3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
CID 103160384
3-cyclopropyl-3-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]propanoic acid
CID 107967114

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
The IUPAC name of 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid (CID 107967119) is 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
The canonical SMILES for 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid is COC(CC(=O)O)Cn1nnnc1-c1cc(Br)sc1Br.
What is the InChIKey of 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
The InChIKey is ASTUZAAXKRATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2N4O3S/c1-19-5(2-8(17)18)4-16-10(13-14-15-16)6-3-7(11)20-9(6)12/h3,5H,2,4H2,1H3,(H,17,18).
What are the key properties of 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid has a molecular weight of 426.09 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid is sourced from PubChem (CID 107967119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).