N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide

C18H22N4O6S — CID 41411908

IUPACN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide
SMILESCOC[C@@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2
InChIInChI=1S/C18H22N4O6S/c1-11(8-27-2)19-17(23)18(24)20-16-14-9-29(25,26)10-15(14)21-22(16)12-4-6-13(28-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,23)(H,20,24)/t11-/m1/s1
InChIKeyAXXUBSJCSXVGGW-LLVKDONJSA-N
MW422.46 g/mol
LogP0.40
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide

N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide (PubChem CID 41411908) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide
PubChem CID41411908
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide
SMILESCOC[C@@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2
InChIInChI=1S/C18H22N4O6S/c1-11(8-27-2)19-17(23)18(24)20-16-14-9-29(25,26)10-15(14)21-22(16)12-4-6-13(28-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,23)(H,20,24)/t11-/m1/s1
InChIKeyAXXUBSJCSXVGGW-LLVKDONJSA-N
XLogP0.40
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411874
N'-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 41325919
4-methoxy-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5111017
4-bromo-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3355907
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentanecarboxamide
CID 4052288
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 5077987
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-phenylbutanamide
CID 40869190
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 41427001
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-methylpropyl)oxamide
CID 16813128
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4583488
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1S)-1-phenylethyl]oxamide
CID 41411930
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide (CID 41411908) is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide is COC[C@@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide?
The InChIKey is AXXUBSJCSXVGGW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-11(8-27-2)19-17(23)18(24)20-16-14-9-29(25,26)10-15(14)21-22(16)12-4-6-13(28-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,19,23)(H,20,24)/t11-/m1/s1.
What are the key properties of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide?
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide has a molecular weight of 422.46 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2R)-1-methoxypropan-2-yl]oxamide is sourced from PubChem (CID 41411908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).