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

C25H21N3O5S — CID 52950352

IUPAC[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(-c3ccoc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C25H21N3O5S/c29-25(27-9-12-32-13-10-27)23-21-16-34(30,31)22-7-2-1-6-20(22)24(21)28(26-23)19-5-3-4-17(14-19)18-8-11-33-15-18/h1-8,11,14-15H,9-10,12-13,16H2
InChIKeyGWZVMSSDIBHICV-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.56
Rot. Bonds3

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

[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950352) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950352
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(-c3ccoc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C25H21N3O5S/c29-25(27-9-12-32-13-10-27)23-21-16-34(30,31)22-7-2-1-6-20(22)24(21)28(26-23)19-5-3-4-17(14-19)18-8-11-33-15-18/h1-8,11,14-15H,9-10,12-13,16H2
InChIKeyGWZVMSSDIBHICV-UHFFFAOYSA-N
XLogP3.56
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950307
6-Methoxy-3-(morpholin-4-ylcarbonyl)-1-phenyl-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 52950345
(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 52950386
(7-methoxy-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 52950387
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950391
[1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950432
[1-[3-(2-methoxyethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578720
[1-(4-methoxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578934
[1-[4-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580823
[1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580859
[5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580880
[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581156

Frequently Asked Questions

What is the IUPAC name of [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950352) is [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2cccc(-c3ccoc3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is GWZVMSSDIBHICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c29-25(27-9-12-32-13-10-27)23-21-16-34(30,31)22-7-2-1-6-20(22)24(21)28(26-23)19-5-3-4-17(14-19)18-8-11-33-15-18/h1-8,11,14-15H,9-10,12-13,16H2.
What are the key properties of [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 475.53 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).