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

C22H21N3O5S — CID 66578934

IUPAC[1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C22H21N3O5S/c1-29-16-8-6-15(7-9-16)25-21-17-4-2-3-5-19(17)31(27,28)14-18(21)20(23-25)22(26)24-10-12-30-13-11-24/h2-9H,10-14H2,1H3
InChIKeyVWNUIZMUGGBKPQ-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.31
Rot. Bonds3

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

[1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66578934) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66578934
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C22H21N3O5S/c1-29-16-8-6-15(7-9-16)25-21-17-4-2-3-5-19(17)31(27,28)14-18(21)20(23-25)22(26)24-10-12-30-13-11-24/h2-9H,10-14H2,1H3
InChIKeyVWNUIZMUGGBKPQ-UHFFFAOYSA-N
XLogP2.31
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66578934) is [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COc1ccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is VWNUIZMUGGBKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-29-16-8-6-15(7-9-16)25-21-17-4-2-3-5-19(17)31(27,28)14-18(21)20(23-25)22(26)24-10-12-30-13-11-24/h2-9H,10-14H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-(4-methoxyphenyl)-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 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66578934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).