3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C19H15F2N3O3S — CID 7484766

IUPAC3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(F)c(F)c2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H15F2N3O3S/c1-11-2-5-13(6-3-11)24-18(14-9-28(26,27)10-17(14)23-24)22-19(25)12-4-7-15(20)16(21)8-12/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyZCDAYZBPTHVJAL-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.14
Rot. Bonds3

About 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 7484766) has the molecular formula C19H15F2N3O3S and a molecular weight of 403.41 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID7484766
Molecular FormulaC19H15F2N3O3S
Molecular Weight403.41 g/mol
Exact Mass403.08
IUPAC Name3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(F)c(F)c2)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H15F2N3O3S/c1-11-2-5-13(6-3-11)24-18(14-9-28(26,27)10-17(14)23-24)22-19(25)12-4-7-15(20)16(21)8-12/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyZCDAYZBPTHVJAL-UHFFFAOYSA-N
XLogP3.14
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 7484766) is 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(F)c(F)c2)CS(=O)(=O)C3)cc1.
What is the InChIKey of 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is ZCDAYZBPTHVJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3S/c1-11-2-5-13(6-3-11)24-18(14-9-28(26,27)10-17(14)23-24)22-19(25)12-4-7-15(20)16(21)8-12/h2-8H,9-10H2,1H3,(H,22,25).
What are the key properties of 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 403.41 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 7484766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).