N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide

C20H19N3O5S — CID 4056438

IUPACN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H19N3O5S/c1-27-15-9-7-14(8-10-15)23-20(17-12-29(25,26)13-18(17)22-23)21-19(24)11-28-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,21,24)
InChIKeyWUZDMLIXHIFWLR-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.33
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide

N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide (PubChem CID 4056438) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide
PubChem CID4056438
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC NameN-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H19N3O5S/c1-27-15-9-7-14(8-10-15)23-20(17-12-29(25,26)13-18(17)22-23)21-19(24)11-28-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,21,24)
InChIKeyWUZDMLIXHIFWLR-UHFFFAOYSA-N
XLogP2.33
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2-phenoxyacetamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide (CID 4056438) is N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide is COc1ccc(-n2nc3c(c2NC(=O)COc2ccccc2)CS(=O)(=O)C3)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide?
The InChIKey is WUZDMLIXHIFWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-15-9-7-14(8-10-15)23-20(17-12-29(25,26)13-18(17)22-23)21-19(24)11-28-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,21,24).
What are the key properties of N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide?
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide has a molecular weight of 413.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-phenoxyacetamide is sourced from PubChem (CID 4056438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).