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

C20H19N3O4S — CID 5078795

IUPACN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-27-16-10-8-14(9-11-16)20(24)21-19-17-12-28(25,26)13-18(17)22-23(19)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,21,24)
InChIKeyBSPYMKAEQVWWLS-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.95
Rot. Bonds5

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

N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide (PubChem CID 5078795) 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)-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide
PubChem CID5078795
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)-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-27-16-10-8-14(9-11-16)20(24)21-19-17-12-28(25,26)13-18(17)22-23(19)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,21,24)
InChIKeyBSPYMKAEQVWWLS-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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)-4-ethoxybenzamide?
The IUPAC name of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide (CID 5078795) is N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide.
What is the SMILES notation for N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide?
The canonical SMILES for N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide is CCOc1ccc(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)-4-ethoxybenzamide?
The InChIKey is BSPYMKAEQVWWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-2-27-16-10-8-14(9-11-16)20(24)21-19-17-12-28(25,26)13-18(17)22-23(19)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,21,24).
What are the key properties of N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide?
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-4-ethoxybenzamide has a molecular weight of 397.46 g/mol, XLogP of 2.95, 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)-4-ethoxybenzamide is sourced from PubChem (CID 5078795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).