2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide

C20H17ClFN3O3S — CID 4164184

IUPAC2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C20H17ClFN3O3S/c1-11-6-7-17(12(2)8-11)25-19(13-9-29(27,28)10-16(13)24-25)23-20(26)18-14(21)4-3-5-15(18)22/h3-8H,9-10H2,1-2H3,(H,23,26)
InChIKeyGJMYWCMCRJGGRA-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.96
Rot. Bonds3

About 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide

2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide (PubChem CID 4164184) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide
PubChem CID4164184
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)(=O)C3)c(C)c1
InChIInChI=1S/C20H17ClFN3O3S/c1-11-6-7-17(12(2)8-11)25-19(13-9-29(27,28)10-16(13)24-25)23-20(26)18-14(21)4-3-5-15(18)22/h3-8H,9-10H2,1-2H3,(H,23,26)
InChIKeyGJMYWCMCRJGGRA-UHFFFAOYSA-N
XLogP3.96
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide (CID 4164184) is 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2c(F)cccc2Cl)CS(=O)(=O)C3)c(C)c1.
What is the InChIKey of 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide?
The InChIKey is GJMYWCMCRJGGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-11-6-7-17(12(2)8-11)25-19(13-9-29(27,28)10-16(13)24-25)23-20(26)18-14(21)4-3-5-15(18)22/h3-8H,9-10H2,1-2H3,(H,23,26).
What are the key properties of 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide?
2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide has a molecular weight of 433.89 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-6-fluorobenzamide is sourced from PubChem (CID 4164184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).