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

C23H23N3O5S — CID 52950432

IUPAC[1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C23H23N3O5S/c1-30-17-8-6-16(7-9-17)14-26-22-18-4-2-3-5-20(18)32(28,29)15-19(22)21(24-26)23(27)25-10-12-31-13-11-25/h2-9H,10-15H2,1H3
InChIKeyXBLGAFQEAGUBOO-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.37
Rot. Bonds4

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

[1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 52950432) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID52950432
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C23H23N3O5S/c1-30-17-8-6-16(7-9-17)14-26-22-18-4-2-3-5-20(18)32(28,29)15-19(22)21(24-26)23(27)25-10-12-31-13-11-25/h2-9H,10-15H2,1H3
InChIKeyXBLGAFQEAGUBOO-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (CID 52950432) is [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is COc1ccc(Cn2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is XBLGAFQEAGUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-30-17-8-6-16(7-9-17)14-26-22-18-4-2-3-5-20(18)32(28,29)15-19(22)21(24-26)23(27)25-10-12-31-13-11-25/h2-9H,10-15H2,1H3.
What are the key properties of [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-[(4-methoxyphenyl)methyl]-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 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 52950432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).