2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone

C20H21N5O4S — CID 92571623

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc2c(c1)OCCO2)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C20H21N5O4S/c26-19(13-29-15-5-6-16-17(11-15)28-9-8-27-16)24-7-1-3-14(24)12-25-22-20(21-23-25)18-4-2-10-30-18/h2,4-6,10-11,14H,1,3,7-9,12-13H2/t14-/m1/s1
InChIKeyXPEZAJIVVQLNBX-CQSZACIVSA-N
MW427.49 g/mol
LogP2.24
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 92571623) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID92571623
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc2c(c1)OCCO2)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1
InChIInChI=1S/C20H21N5O4S/c26-19(13-29-15-5-6-16-17(11-15)28-9-8-27-16)24-7-1-3-14(24)12-25-22-20(21-23-25)18-4-2-10-30-18/h2,4-6,10-11,14H,1,3,7-9,12-13H2/t14-/m1/s1
InChIKeyXPEZAJIVVQLNBX-CQSZACIVSA-N
XLogP2.24
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 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) is 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone is O=C(COc1ccc2c(c1)OCCO2)N1CCC[C@@H]1Cn1nnc(-c2cccs2)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is XPEZAJIVVQLNBX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-19(13-29-15-5-6-16-17(11-15)28-9-8-27-16)24-7-1-3-14(24)12-25-22-20(21-23-25)18-4-2-10-30-18/h2,4-6,10-11,14H,1,3,7-9,12-13H2/t14-/m1/s1.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 427.49 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-1-[(2R)-2-[(5-thiophen-2-yltetrazol-2-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92571623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).