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

C22H21N3O5S — CID 52950387

IUPAC(7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccccc3)c1-2
InChIInChI=1S/C22H21N3O5S/c1-29-16-7-8-17-19(13-16)31(27,28)14-18-20(22(26)24-9-11-30-12-10-24)23-25(21(17)18)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDJQCYLXTSKHWDY-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.31
Rot. Bonds3

About (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone

(7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (PubChem CID 52950387) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
PubChem CID52950387
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name(7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
SMILESCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccccc3)c1-2
InChIInChI=1S/C22H21N3O5S/c1-29-16-7-8-17-19(13-16)31(27,28)14-18-20(22(26)24-9-11-30-12-10-24)23-25(21(17)18)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
InChIKeyDJQCYLXTSKHWDY-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 (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The IUPAC name of (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone (CID 52950387) is (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is COc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccccc3)c1-2.
What is the InChIKey of (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
The InChIKey is DJQCYLXTSKHWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-29-16-7-8-17-19(13-16)31(27,28)14-18-20(22(26)24-9-11-30-12-10-24)23-25(21(17)18)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3.
What are the key properties of (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone?
(7-methoxy-5,5-dioxo-1-phenyl-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 (7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 52950387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).