[1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

C22H21N3O5S — CID 52950827

IUPAC[1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(CO)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C22H21N3O5S/c26-13-15-4-3-5-16(12-15)25-21-17-6-1-2-7-19(17)31(28,29)14-18(21)20(23-25)22(27)24-8-10-30-11-9-24/h1-7,12,26H,8-11,13-14H2
InChIKeyQEWHAPUVACSVJK-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.79
Rot. Bonds3

About [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone

[1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950827) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950827
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(CO)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C22H21N3O5S/c26-13-15-4-3-5-16(12-15)25-21-17-6-1-2-7-19(17)31(28,29)14-18(21)20(23-25)22(27)24-8-10-30-11-9-24/h1-7,12,26H,8-11,13-14H2
InChIKeyQEWHAPUVACSVJK-UHFFFAOYSA-N
XLogP1.79
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950827) is [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2cccc(CO)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is QEWHAPUVACSVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c26-13-15-4-3-5-16(12-15)25-21-17-6-1-2-7-19(17)31(28,29)14-18(21)20(23-25)22(27)24-8-10-30-11-9-24/h1-7,12,26H,8-11,13-14H2.
What are the key properties of [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 439.49 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(hydroxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).