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

C21H20N4O4S — CID 18586375

IUPACN'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H20N4O4S/c1-14-7-9-15(10-8-14)11-22-20(26)21(27)23-19-17-12-30(28,29)13-18(17)24-25(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyBNLBWPKQRLJWEM-UHFFFAOYSA-N
MW424.48 g/mol
LogP1.86
Rot. Bonds4

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

N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 18586375) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
PubChem CID18586375
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C21H20N4O4S/c1-14-7-9-15(10-8-14)11-22-20(26)21(27)23-19-17-12-30(28,29)13-18(17)24-25(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyBNLBWPKQRLJWEM-UHFFFAOYSA-N
XLogP1.86
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 18586494
(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)carbamic acid
CID 71014545
N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 41427001
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-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 16813150
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871
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)butanamide
CID 3563915
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-methoxyethyl)-N'-[2-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 18586503
N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 29151701
N'-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-2-ylmethyl)oxamide
CID 18586545

Frequently Asked Questions

What is the IUPAC name of N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide (CID 18586375) is N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is BNLBWPKQRLJWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-14-7-9-15(10-8-14)11-22-20(26)21(27)23-19-17-12-30(28,29)13-18(17)24-25(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide?
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 424.48 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 18586375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).