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

C21H19ClN4O4S — CID 41326248

IUPACN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C21H19ClN4O4S/c22-15-7-4-8-16(11-15)26-19(17-12-31(29,30)13-18(17)25-26)24-21(28)20(27)23-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,23,27)(H,24,28)
InChIKeyBXBJQYYCMATRQU-UHFFFAOYSA-N
MW458.93 g/mol
LogP2.25
Rot. Bonds5

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

N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide (PubChem CID 41326248) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide
PubChem CID41326248
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC NameN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C21H19ClN4O4S/c22-15-7-4-8-16(11-15)26-19(17-12-31(29,30)13-18(17)25-26)24-21(28)20(27)23-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,23,27)(H,24,28)
InChIKeyBXBJQYYCMATRQU-UHFFFAOYSA-N
XLogP2.25
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.25
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-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide (CID 41326248) is N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide is O=C(NCCc1ccccc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2.
What is the InChIKey of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide?
The InChIKey is BXBJQYYCMATRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c22-15-7-4-8-16(11-15)26-19(17-12-31(29,30)13-18(17)25-26)24-21(28)20(27)23-10-9-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,23,27)(H,24,28).
What are the key properties of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide?
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide has a molecular weight of 458.93 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide is sourced from PubChem (CID 41326248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).