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

C21H19N3O5S — CID 66578928

IUPAC[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(O)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H19N3O5S/c25-15-5-3-4-14(12-15)24-20-16-6-1-2-7-18(16)30(27,28)13-17(20)19(22-24)21(26)23-8-10-29-11-9-23/h1-7,12,25H,8-11,13H2
InChIKeyLGGVOJVYKSTDNP-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.00
Rot. Bonds2

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

[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66578928) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID66578928
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nn(-c2cccc(O)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C21H19N3O5S/c25-15-5-3-4-14(12-15)24-20-16-6-1-2-7-18(16)30(27,28)13-17(20)19(22-24)21(26)23-8-10-29-11-9-23/h1-7,12,25H,8-11,13H2
InChIKeyLGGVOJVYKSTDNP-UHFFFAOYSA-N
XLogP2.00
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579079
N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide
CID 66581143
[1-(2-chlorophenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66578919
(5,5-dioxo-1-pyridin-2-yl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 52950388
[1-[3-(2-imidazol-1-ylethoxy)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580962
[5,5-dioxo-1-(2-propan-2-ylphenyl)-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580850
[1-(5-fluoro-2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66579152
[7-(ethylamino)-5,5-dioxo-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123824050
1-(4-bromophenyl)-3-(1-morpholin-4-ylethenyl)-4H-thiochromeno[3,4-d]pyrazole 5,5-dioxide
CID 122545776
[1-[6-[(4-fluoropiperidin-1-yl)methyl]-3-pyridinyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66580595
ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 153022947
1-[[3-[3-(1-morpholin-4-ylethenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl]piperidin-4-ol
CID 122545790

Frequently Asked Questions

What is the IUPAC name of [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 66578928) is [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is O=C(c1nn(-c2cccc(O)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is LGGVOJVYKSTDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-15-5-3-4-14(12-15)24-20-16-6-1-2-7-18(16)30(27,28)13-17(20)19(22-24)21(26)23-8-10-29-11-9-23/h1-7,12,25H,8-11,13H2.
What are the key properties of [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 425.47 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-hydroxyphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66578928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).