N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide

C17H20N4O5S — CID 18586503

IUPACN-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCOCCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(C)c1)CS(=O)(=O)C2
InChIInChI=1S/C17H20N4O5S/c1-11-4-3-5-12(8-11)21-15(13-9-27(24,25)10-14(13)20-21)19-17(23)16(22)18-6-7-26-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyCAGVKRCCVQSPSX-UHFFFAOYSA-N
MW392.44 g/mol
LogP0.31
Rot. Bonds5

About N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide

N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 18586503) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID18586503
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC NameN-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCOCCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(C)c1)CS(=O)(=O)C2
InChIInChI=1S/C17H20N4O5S/c1-11-4-3-5-12(8-11)21-15(13-9-27(24,25)10-14(13)20-21)19-17(23)16(22)18-6-7-26-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyCAGVKRCCVQSPSX-UHFFFAOYSA-N
XLogP0.31
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41427020
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide
CID 41326248
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-propan-2-yloxypropyl)oxamide
CID 7424527
N'-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 41325919
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41411874
3-methyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5066283
N-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-naphthalen-1-yloxyacetamide
CID 40869288
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide
CID 41086984
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41326143
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-hydroxyethyl)oxamide
CID 18586425

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 18586503) is N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is COCCNC(=O)C(=O)Nc1c2c(nn1-c1cccc(C)c1)CS(=O)(=O)C2.
What is the InChIKey of N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is CAGVKRCCVQSPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-11-4-3-5-12(8-11)21-15(13-9-27(24,25)10-14(13)20-21)19-17(23)16(22)18-6-7-26-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide has a molecular weight of 392.44 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 18586503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).