N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide

C20H18FN3O4S — CID 11863924

IUPACN-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2
InChIInChI=1S/C20H18FN3O4S/c1-27-16-4-3-5-17(28-2)18(16)20(25)22-19-14-10-29(26)11-15(14)23-24(19)13-8-6-12(21)7-9-13/h3-9H,10-11H2,1-2H3,(H,22,25)/t29-/m0/s1
InChIKeyOOEORUCFQHDTFE-LJAQVGFWSA-N
MW415.45 g/mol
LogP3.04
Rot. Bonds5

About N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide

N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide (PubChem CID 11863924) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
PubChem CID11863924
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC NameN-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2
InChIInChI=1S/C20H18FN3O4S/c1-27-16-4-3-5-17(28-2)18(16)20(25)22-19-14-10-29(26)11-15(14)23-24(19)13-8-6-12(21)7-9-13/h3-9H,10-11H2,1-2H3,(H,22,25)/t29-/m0/s1
InChIKeyOOEORUCFQHDTFE-LJAQVGFWSA-N
XLogP3.04
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(5S)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11863869
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 41060159
3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 41059912
N-[2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 2160305
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160362
N-[(5R)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 40768409
N-[(5R)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methylbutanamide
CID 40768403
N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide
CID 11877682
N-[(5S)-2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-2-carboxamide
CID 11883815
N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(trifluoromethyl)benzamide
CID 2160392
N-[(5R)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(3-methylphenyl)acetamide
CID 11877623
3,5-dimethoxy-N-[(5R)-5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883784

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide (CID 11863924) is N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2.
What is the InChIKey of N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
The InChIKey is OOEORUCFQHDTFE-LJAQVGFWSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-27-16-4-3-5-17(28-2)18(16)20(25)22-19-14-10-29(26)11-15(14)23-24(19)13-8-6-12(21)7-9-13/h3-9H,10-11H2,1-2H3,(H,22,25)/t29-/m0/s1.
What are the key properties of N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide?
N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide has a molecular weight of 415.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 11863924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).