2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C20H19N5O3S — CID 23905186

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N5O3S/c26-19(24-8-7-14-3-1-2-4-15(14)12-24)13-29-20-21-22-23-25(20)16-5-6-17-18(11-16)28-10-9-27-17/h1-6,11H,7-10,12-13H2
InChIKeyDKPHZJLQZIFAHB-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.11
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 23905186) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID23905186
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N5O3S/c26-19(24-8-7-14-3-1-2-4-15(14)12-24)13-29-20-21-22-23-25(20)16-5-6-17-18(11-16)28-10-9-27-17/h1-6,11H,7-10,12-13H2
InChIKeyDKPHZJLQZIFAHB-UHFFFAOYSA-N
XLogP2.11
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
N,N-dicyclohexyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175723
N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452307
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
methyl 2-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175733
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone
CID 3438973
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-ethylmorpholin-4-yl]ethanone
CID 52511234
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 5173797
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 42917958
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 56797029

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 23905186) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DKPHZJLQZIFAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-19(24-8-7-14-3-1-2-4-15(14)12-24)13-29-20-21-22-23-25(20)16-5-6-17-18(11-16)28-10-9-27-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 409.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 23905186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).