6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde

C23H22FN3O4S — CID 175870493

IUPAC6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
SMILESC[C@H]1COCCN1Cc1ccc(-n2nc(C=O)c3c2-c2cccc(F)c2S(=O)(=O)C3)cc1
InChIInChI=1S/C23H22FN3O4S/c1-15-13-31-10-9-26(15)11-16-5-7-17(8-6-16)27-22-18-3-2-4-20(24)23(18)32(29,30)14-19(22)21(12-28)25-27/h2-8,12,15H,9-11,13-14H2,1H3/t15-/m0/s1
InChIKeyYWOFTWCUQXSUMO-HNNXBMFYSA-N
MW455.51 g/mol
LogP3.00
Rot. Bonds4

About 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde

6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde (PubChem CID 175870493) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
PubChem CID175870493
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
SMILESC[C@H]1COCCN1Cc1ccc(-n2nc(C=O)c3c2-c2cccc(F)c2S(=O)(=O)C3)cc1
InChIInChI=1S/C23H22FN3O4S/c1-15-13-31-10-9-26(15)11-16-5-7-17(8-6-16)27-22-18-3-2-4-20(24)23(18)32(29,30)14-19(22)21(12-28)25-27/h2-8,12,15H,9-11,13-14H2,1H3/t15-/m0/s1
InChIKeyYWOFTWCUQXSUMO-HNNXBMFYSA-N
XLogP3.00
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1-[4-[[(3R)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde
CID 175870487
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-(7-oxa-4-azaspiro[2.5]octan-4-yl)methanone
CID 168854601
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 90333927
3-(6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-3-yl)-6-methyl-1-[4-(morpholin-4-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
CID 162514264
4-[(3-methylmorpholin-4-yl)methyl]phenol
CID 82972800
4-[(4-methoxyphenyl)methyl]-3-methylmorpholine
CID 67042011
[4-[(3-methylmorpholin-4-yl)methyl]phenyl]methanol
CID 110008118
4-[(3-methylmorpholin-4-yl)methyl]benzohydrazide
CID 63574051
(3S)-3-methyl-4-[(4-propan-2-ylphenyl)methyl]morpholine
CID 59376141
ethyl 6-fluoro-1-(oxan-4-yl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581015
[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-[(1R,6S)-2-oxa-5-azabicyclo[4.2.0]octan-5-yl]methanone
CID 166936254
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde?
The IUPAC name of 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde (CID 175870493) is 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde?
The canonical SMILES for 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde is C[C@H]1COCCN1Cc1ccc(-n2nc(C=O)c3c2-c2cccc(F)c2S(=O)(=O)C3)cc1.
What is the InChIKey of 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde?
The InChIKey is YWOFTWCUQXSUMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-15-13-31-10-9-26(15)11-16-5-7-17(8-6-16)27-22-18-3-2-4-20(24)23(18)32(29,30)14-19(22)21(12-28)25-27/h2-8,12,15H,9-11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde?
6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde has a molecular weight of 455.51 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[4-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazole-3-carbaldehyde is sourced from PubChem (CID 175870493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).