[1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C19H24N4O4S — CID 52950477

IUPAC[1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCN(C)CCn1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C19H24N4O4S/c1-21(2)7-8-23-18-14-5-3-4-6-16(14)28(25,26)13-15(18)17(20-23)19(24)22-9-11-27-12-10-22/h3-6H,7-13H2,1-2H3
InChIKeyLRYCJFHGGYBWLA-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.87
Rot. Bonds4

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

[1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950477) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950477
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name[1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCN(C)CCn1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C19H24N4O4S/c1-21(2)7-8-23-18-14-5-3-4-6-16(14)28(25,26)13-15(18)17(20-23)19(24)22-9-11-27-12-10-22/h3-6H,7-13H2,1-2H3
InChIKeyLRYCJFHGGYBWLA-UHFFFAOYSA-N
XLogP0.87
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 52950310
[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
[1-(2-chlorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578919
[1-(1-methylazepan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580635
[5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580850
[1-[4-(hydroxymethyl)cyclohexyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580986
[1-[1-(2-methoxyethyl)piperidin-4-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580707
(5,5-dioxo-1-pyridin-2-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 52950388
[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578928
[1-[1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580840
[1-[1-[2-(3-fluoropyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 77147831
[1-[(3S)-1-(1-methylpiperidin-4-yl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581207

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950477) is [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is CN(C)CCn1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is LRYCJFHGGYBWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-21(2)7-8-23-18-14-5-3-4-6-16(14)28(25,26)13-15(18)17(20-23)19(24)22-9-11-27-12-10-22/h3-6H,7-13H2,1-2H3.
What are the key properties of [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 404.49 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).