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

C24H25N3O4S — CID 66580850

IUPAC[5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCC(C)c1ccccc1-n1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C24H25N3O4S/c1-16(2)17-7-3-5-9-20(17)27-23-18-8-4-6-10-21(18)32(29,30)15-19(23)22(25-27)24(28)26-11-13-31-14-12-26/h3-10,16H,11-15H2,1-2H3
InChIKeyUYFALYWUBCKCIZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.42
Rot. Bonds3

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

[5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580850) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580850
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name[5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCC(C)c1ccccc1-n1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C24H25N3O4S/c1-16(2)17-7-3-5-9-20(17)27-23-18-8-4-6-10-21(18)32(29,30)15-19(23)22(25-27)24(28)26-11-13-31-14-12-26/h3-10,16H,11-15H2,1-2H3
InChIKeyUYFALYWUBCKCIZ-UHFFFAOYSA-N
XLogP3.42
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580850) is [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is CC(C)c1ccccc1-n1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is UYFALYWUBCKCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-16(2)17-7-3-5-9-20(17)27-23-18-8-4-6-10-21(18)32(29,30)15-19(23)22(25-27)24(28)26-11-13-31-14-12-26/h3-10,16H,11-15H2,1-2H3.
What are the key properties of [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 451.55 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).