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

C20H19N3O4S — CID 4086111

IUPACN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2
InChIInChI=1S/C20H19N3O4S/c1-14(27-16-10-6-3-7-11-16)20(24)21-19-17-12-28(25,26)13-18(17)22-23(19)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,24)
InChIKeyGQAQUIJRVSHEJD-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.71
Rot. Bonds5

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

N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide (PubChem CID 4086111) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide.

Molecular Properties

Compound NameN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
PubChem CID4086111
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
SMILESCC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2
InChIInChI=1S/C20H19N3O4S/c1-14(27-16-10-6-3-7-11-16)20(24)21-19-17-12-28(25,26)13-18(17)22-23(19)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,24)
InChIKeyGQAQUIJRVSHEJD-UHFFFAOYSA-N
XLogP2.71
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide?
The IUPAC name of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide (CID 4086111) is N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide.
What is the SMILES notation for N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide?
The canonical SMILES for N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide is CC(Oc1ccccc1)C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2.
What is the InChIKey of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide?
The InChIKey is GQAQUIJRVSHEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-14(27-16-10-6-3-7-11-16)20(24)21-19-17-12-28(25,26)13-18(17)22-23(19)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3,(H,21,24).
What are the key properties of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide?
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide has a molecular weight of 397.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 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)-2-phenoxypropanamide is sourced from PubChem (CID 4086111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).