1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

C15H12N4O3S — CID 859207

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N4O3S/c20-11(10-3-4-12-13(8-10)22-6-5-21-12)9-19-17-15(16-18-19)14-2-1-7-23-14/h1-4,7-8H,5-6,9H2
InChIKeyWJQCXXMIZPIAKW-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.06
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (PubChem CID 859207) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
PubChem CID859207
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H12N4O3S/c20-11(10-3-4-12-13(8-10)22-6-5-21-12)9-19-17-15(16-18-19)14-2-1-7-23-14/h1-4,7-8H,5-6,9H2
InChIKeyWJQCXXMIZPIAKW-UHFFFAOYSA-N
XLogP2.06
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-pyridin-4-yltetrazol-2-yl)ethanone
CID 859205
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]ethanone
CID 1175345
N-[2-(cyclohexylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 648368
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 8586992
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 1143827
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
CID 92571623
1-(2-methylmorpholin-4-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 51074753
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 8832879
2-[cyclopropyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 60827025
2-[[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]acetic acid
CID 43354422
N-(cyclopropylmethyl)-2-(5-thiophen-2-yltetrazol-2-yl)acetamide
CID 856765
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368755

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (CID 859207) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is O=C(Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
The InChIKey is WJQCXXMIZPIAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-11(10-3-4-12-13(8-10)22-6-5-21-12)9-19-17-15(16-18-19)14-2-1-7-23-14/h1-4,7-8H,5-6,9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone has a molecular weight of 328.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 859207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).