methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate

C22H21N3O7S — CID 66581204

IUPACmethyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)o1
InChIInChI=1S/C22H21N3O7S/c1-30-22(27)17-7-6-14(32-17)12-25-20-15-4-2-3-5-18(15)33(28,29)13-16(20)19(23-25)21(26)24-8-10-31-11-9-24/h2-7H,8-13H2,1H3
InChIKeyPFQDGQZERYZAPG-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.74
Rot. Bonds4

About methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate (PubChem CID 66581204) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate
PubChem CID66581204
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Namemethyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)o1
InChIInChI=1S/C22H21N3O7S/c1-30-22(27)17-7-6-14(32-17)12-25-20-15-4-2-3-5-18(15)33(28,29)13-16(20)19(23-25)21(26)24-8-10-31-11-9-24/h2-7H,8-13H2,1H3
InChIKeyPFQDGQZERYZAPG-UHFFFAOYSA-N
XLogP1.74
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 52950386
[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-[(3-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581222
1-(4-methoxyphenyl)-2-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]ethanone
CID 66581228
N-[(Furan-2-YL)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 6624715
N-Cyclohexyl-N-[(furan-2-YL)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 6624746
N-[(Furan-2-YL)methyl]-1-methyl-N-[3-(morpholin-4-YL)propyl]-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 22517164
8-fluoro-1-methyl-N-[(5-methyl-2-furyl)methyl]-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide
CID 53034480
1-(Furan-2-carbonyl)-4-{1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carbonyl}piperazine
CID 22517110
N-[(Furan-2-YL)methyl]-1-methyl-N-[(oxolan-2-YL)methyl]-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 22517163
N-(3-{Cyclopentyl[(furan-2-YL)methyl]amino}propyl)-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 22517170

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate (CID 66581204) is methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)o1.
What is the InChIKey of methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate?
The InChIKey is PFQDGQZERYZAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-30-22(27)17-7-6-14(32-17)12-25-20-15-4-2-3-5-18(15)33(28,29)13-16(20)19(23-25)21(26)24-8-10-31-11-9-24/h2-7H,8-13H2,1H3.
What are the key properties of methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 66581204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).