2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid

C12H11BrN4O3S — CID 104703207

IUPAC2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H11BrN4O3S/c13-9-3-7-1-2-20-11(7)8(4-9)5-17-12(14-15-16-17)21-6-10(18)19/h3-4H,1-2,5-6H2,(H,18,19)
InChIKeyWGOGZTRDVYVQJA-UHFFFAOYSA-N
MW371.22 g/mol
LogP1.60
Rot. Bonds5

About 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid

2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid (PubChem CID 104703207) has the molecular formula C12H11BrN4O3S and a molecular weight of 371.22 g/mol. Its IUPAC name is 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid
PubChem CID104703207
Molecular FormulaC12H11BrN4O3S
Molecular Weight371.22 g/mol
Exact Mass369.97
IUPAC Name2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nnnn1Cc1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H11BrN4O3S/c13-9-3-7-1-2-20-11(7)8(4-9)5-17-12(14-15-16-17)21-6-10(18)19/h3-4H,1-2,5-6H2,(H,18,19)
InChIKeyWGOGZTRDVYVQJA-UHFFFAOYSA-N
XLogP1.60
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid (CID 104703207) is 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1nnnn1Cc1cc(Br)cc2c1OCC2.
What is the InChIKey of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid?
The InChIKey is WGOGZTRDVYVQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3S/c13-9-3-7-1-2-20-11(7)8(4-9)5-17-12(14-15-16-17)21-6-10(18)19/h3-4H,1-2,5-6H2,(H,18,19).
What are the key properties of 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid?
2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid has a molecular weight of 371.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]tetrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 104703207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).