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

C12H16N4O3S — CID 103160426

IUPAC4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1cc(C)c(C)s1
InChIInChI=1S/C12H16N4O3S/c1-7-4-10(20-8(7)2)12-13-14-15-16(12)6-9(19-3)5-11(17)18/h4,9H,5-6H2,1-3H3,(H,17,18)
InChIKeyBPLZAEYIXZESNG-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.51
Rot. Bonds6

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

4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid (PubChem CID 103160426) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
PubChem CID103160426
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid
SMILESCOC(CC(=O)O)Cn1nnnc1-c1cc(C)c(C)s1
InChIInChI=1S/C12H16N4O3S/c1-7-4-10(20-8(7)2)12-13-14-15-16(12)6-9(19-3)5-11(17)18/h4,9H,5-6H2,1-3H3,(H,17,18)
InChIKeyBPLZAEYIXZESNG-UHFFFAOYSA-N
XLogP1.51
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.51
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-(2,5-dibromothiophen-3-yl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 107967119
4-[5-(3,5-dichlorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160413
4-[5-(5-bromo-2-methylphenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160599
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
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
3-methoxy-4-[5-(4-methylsulfanylphenyl)tetrazol-1-yl]butanoic acid
CID 103160384
3-methoxy-4-[5-(2-methyl-3-pyridinyl)tetrazol-1-yl]butanoic acid
CID 103160464
4-[5-(3-chloro-4-fluorophenyl)tetrazol-1-yl]-3-methoxybutanoic acid
CID 103160390
3-methoxy-4-[5-(methoxymethyl)tetrazol-1-yl]butanoic acid
CID 103160380

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
The IUPAC name of 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid (CID 103160426) is 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
The canonical SMILES for 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid is COC(CC(=O)O)Cn1nnnc1-c1cc(C)c(C)s1.
What is the InChIKey of 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
The InChIKey is BPLZAEYIXZESNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-7-4-10(20-8(7)2)12-13-14-15-16(12)6-9(19-3)5-11(17)18/h4,9H,5-6H2,1-3H3,(H,17,18).
What are the key properties of 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid?
4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,5-dimethylthiophen-2-yl)tetrazol-1-yl]-3-methoxybutanoic acid is sourced from PubChem (CID 103160426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).