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

C26H25N5O5S — CID 66580880

IUPAC[5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O5S/c32-26(29-11-14-35-15-12-29)24-22-18-37(33,34)23-8-2-1-7-21(23)25(22)31(28-24)19-5-3-6-20(17-19)36-16-13-30-10-4-9-27-30/h1-10,17H,11-16,18H2
InChIKeyIDSGDFFNWNFILH-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.57
Rot. Bonds6

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

[5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580880) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580880
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC Name[5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O5S/c32-26(29-11-14-35-15-12-29)24-22-18-37(33,34)23-8-2-1-7-21(23)25(22)31(28-24)19-5-3-6-20(17-19)36-16-13-30-10-4-9-27-30/h1-10,17H,11-16,18H2
InChIKeyIDSGDFFNWNFILH-UHFFFAOYSA-N
XLogP2.57
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[4-(4-Methoxyphenyl)-1-piperazinyl](1-methyl-5,5-dioxido-1,4-dihydrothiochromeno[4,3-C]pyrazol-3-YL)methanone
CID 16017760
6-Methoxy-3-(morpholin-4-ylcarbonyl)-1-phenyl-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 52950345
[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950352
(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-{3-[2-(1H-Imidazol-1-yl)ethoxy]phenyl}-3-(morpholin-4-ylcarbonyl)-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 66580962
[7-methoxy-1-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581112
[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 [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580880) is [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is IDSGDFFNWNFILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c32-26(29-11-14-35-15-12-29)24-22-18-37(33,34)23-8-2-1-7-21(23)25(22)31(28-24)19-5-3-6-20(17-19)36-16-13-30-10-4-9-27-30/h1-10,17H,11-16,18H2.
What are the key properties of [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 519.58 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dioxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).