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

C19H15F2N3O4S — CID 3305094

IUPAC2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2F)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H15F2N3O4S/c1-28-12-7-5-11(6-8-12)24-18(13-9-29(26,27)10-16(13)23-24)22-19(25)17-14(20)3-2-4-15(17)21/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyLJIGSYGRRCNAAY-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.84
Rot. Bonds4

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

2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3305094) has the molecular formula C19H15F2N3O4S and a molecular weight of 419.41 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3305094
Molecular FormulaC19H15F2N3O4S
Molecular Weight419.41 g/mol
Exact Mass419.08
IUPAC Name2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2F)CS(=O)(=O)C3)cc1
InChIInChI=1S/C19H15F2N3O4S/c1-28-12-7-5-11(6-8-12)24-18(13-9-29(26,27)10-16(13)23-24)22-19(25)17-14(20)3-2-4-15(17)21/h2-8H,9-10H2,1H3,(H,22,25)
InChIKeyLJIGSYGRRCNAAY-UHFFFAOYSA-N
XLogP2.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
CID 4653191
2-ethyl-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 2050900
N-(2-(4-fluorophenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 2160232
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 2160307
2-(4-methoxyphenyl)-N-(5-oxido-2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160308
4-bromo-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160339
N-(2-(2,3-dimethylphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-methoxybenzamide
CID 2160365
N-(2-(4-methoxyphenyl)-5-oxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-4-(morpholinosulfonyl)benzamide
CID 2160482
4-isopropoxy-N-[2-(4-methylphenyl)-5-oxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]benzamide
CID 2160486
N-[2-(3-chlorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 3235673
N-[2-(2,3-dimethylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2,3-dimethoxybenzamide
CID 3239764
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide
CID 4056438

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3305094) is 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2F)CS(=O)(=O)C3)cc1.
What is the InChIKey of 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is LJIGSYGRRCNAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O4S/c1-28-12-7-5-11(6-8-12)24-18(13-9-29(26,27)10-16(13)23-24)22-19(25)17-14(20)3-2-4-15(17)21/h2-8H,9-10H2,1H3,(H,22,25).
What are the key properties of 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 419.41 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3305094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).