5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole

C16H15BrN4O2S2 — CID 24574259

IUPAC5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole
SMILESBrc1cc2c(cc1CSc1nnnn1CCc1cccs1)OCCO2
InChIInChI=1S/C16H15BrN4O2S2/c17-13-9-15-14(22-5-6-23-15)8-11(13)10-25-16-18-19-20-21(16)4-3-12-2-1-7-24-12/h1-2,7-9H,3-6,10H2
InChIKeyKQACOGLTOSSXQZ-UHFFFAOYSA-N
MW439.36 g/mol
LogP3.80
Rot. Bonds6

About 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole

5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole (PubChem CID 24574259) has the molecular formula C16H15BrN4O2S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole.

Molecular Properties

Compound Name5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole
PubChem CID24574259
Molecular FormulaC16H15BrN4O2S2
Molecular Weight439.36 g/mol
Exact Mass437.98
IUPAC Name5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole
SMILESBrc1cc2c(cc1CSc1nnnn1CCc1cccs1)OCCO2
InChIInChI=1S/C16H15BrN4O2S2/c17-13-9-15-14(22-5-6-23-15)8-11(13)10-25-16-18-19-20-21(16)4-3-12-2-1-7-24-12/h1-2,7-9H,3-6,10H2
InChIKeyKQACOGLTOSSXQZ-UHFFFAOYSA-N
XLogP3.80
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole with MolForge

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Related Compounds

5-(furan-2-yl)-3-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,2-oxazole
CID 24574301
2-phenyl-4-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 24574257
3-(4-methoxyphenyl)-5-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,2-oxazole
CID 16612185
1-(2-thiophen-2-ylethyl)tetrazol-5-amine
CID 79506694
1-(4-chlorophenyl)-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethanone
CID 17394088
2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24572558
5-[(2-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 47120849
methyl 2-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]furan-3-carboxylate
CID 24620960
3-cyclopropyl-5-[(1R)-1-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylethyl]-1,2,4-oxadiazole
CID 94500022
1-phenoxy-3-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylpropan-2-ol
CID 42886752
5-phenyl-3-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,2-oxazole
CID 51244559
N-(1,2-diphenylethyl)-2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetamide
CID 24572533

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole?
The IUPAC name of 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole (CID 24574259) is 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole.
What is the SMILES notation for 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole?
The canonical SMILES for 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole is Brc1cc2c(cc1CSc1nnnn1CCc1cccs1)OCCO2.
What is the InChIKey of 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole?
The InChIKey is KQACOGLTOSSXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S2/c17-13-9-15-14(22-5-6-23-15)8-11(13)10-25-16-18-19-20-21(16)4-3-12-2-1-7-24-12/h1-2,7-9H,3-6,10H2.
What are the key properties of 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole?
5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole has a molecular weight of 439.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-(2-thiophen-2-ylethyl)tetrazole is sourced from PubChem (CID 24574259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).