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

C23H24N4O4S — CID 44901171

IUPACN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NC(C)c2ccccc2)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C23H24N4O4S/c1-14-9-10-20(15(2)11-14)27-21(18-12-32(30,31)13-19(18)26-27)25-23(29)22(28)24-16(3)17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyTVGDGHJCSZGBES-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.73
Rot. Bonds4

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

N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide (PubChem CID 44901171) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide
PubChem CID44901171
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC NameN-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NC(C)c2ccccc2)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C23H24N4O4S/c1-14-9-10-20(15(2)11-14)27-21(18-12-32(30,31)13-19(18)26-27)25-23(29)22(28)24-16(3)17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyTVGDGHJCSZGBES-UHFFFAOYSA-N
XLogP2.73
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide?
The IUPAC name of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide (CID 44901171) is N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NC(C)c2ccccc2)CS(=O)(=O)C3)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide?
The InChIKey is TVGDGHJCSZGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14-9-10-20(15(2)11-14)27-21(18-12-32(30,31)13-19(18)26-27)25-23(29)22(28)24-16(3)17-7-5-4-6-8-17/h4-11,16H,12-13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide?
N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide has a molecular weight of 452.54 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-(1-phenylethyl)oxamide is sourced from PubChem (CID 44901171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).