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

C23H23N3O5S — CID 66580859

IUPAC[1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1
InChIInChI=1S/C23H23N3O5S/c1-30-14-16-5-4-6-17(13-16)26-22-18-7-2-3-8-20(18)32(28,29)15-19(22)21(24-26)23(27)25-9-11-31-12-10-25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyYCDRKRFDMPJHDQ-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.45
Rot. Bonds4

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

[1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66580859) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66580859
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOCc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1
InChIInChI=1S/C23H23N3O5S/c1-30-14-16-5-4-6-17(13-16)26-22-18-7-2-3-8-20(18)32(28,29)15-19(22)21(24-26)23(27)25-9-11-31-12-10-25/h2-8,13H,9-12,14-15H2,1H3
InChIKeyYCDRKRFDMPJHDQ-UHFFFAOYSA-N
XLogP2.45
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Msc-2360844
CID 66580799
[4-(4-Methoxyphenyl)-1-piperazinyl](1-methyl-5,5-dioxido-1,4-dihydrothiochromeno[4,3-C]pyrazol-3-YL)methanone
CID 16017760
(1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 16017784
[8-(2-methoxyethylamino)-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950224
[1-(4,4-difluorocyclohexyl)-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950225
[1-(3,3-dimethylcyclohexyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950227
[1-(3-fluorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950228
[1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950266
6-Methoxy-3-(morpholin-4-ylcarbonyl)-1-phenyl-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 52950345
[1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950349
[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

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66580859) is [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COCc1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1.
What is the InChIKey of [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is YCDRKRFDMPJHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-30-14-16-5-4-6-17(13-16)26-22-18-7-2-3-8-20(18)32(28,29)15-19(22)21(24-26)23(27)25-9-11-31-12-10-25/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 453.52 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methoxymethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66580859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).