[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C23H21N3O6S — CID 52950391

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccc3c(c2)OCCO3)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C23H21N3O6S/c27-23(25-7-9-30-10-8-25)21-17-14-33(28,29)20-4-2-1-3-16(20)22(17)26(24-21)15-5-6-18-19(13-15)32-12-11-31-18/h1-6,13H,7-12,14H2
InChIKeySWHDQTHOFGUWTP-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.07
Rot. Bonds2

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950391) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950391
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2ccc3c(c2)OCCO3)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C23H21N3O6S/c27-23(25-7-9-30-10-8-25)21-17-14-33(28,29)20-4-2-1-3-16(20)22(17)26(24-21)15-5-6-18-19(13-15)32-12-11-31-18/h1-6,13H,7-12,14H2
InChIKeySWHDQTHOFGUWTP-UHFFFAOYSA-N
XLogP2.07
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950391) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2ccc3c(c2)OCCO3)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is SWHDQTHOFGUWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c27-23(25-7-9-30-10-8-25)21-17-14-33(28,29)20-4-2-1-3-16(20)22(17)26(24-21)15-5-6-18-19(13-15)32-12-11-31-18/h1-6,13H,7-12,14H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 467.50 g/mol, XLogP of 2.07, 2 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)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).