N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide

C19H15ClFN3O4S — CID 40868993

IUPACN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
SMILESO=C(COc1ccccc1F)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C19H15ClFN3O4S/c20-12-5-7-13(8-6-12)24-19(14-10-29(26,27)11-16(14)23-24)22-18(25)9-28-17-4-2-1-3-15(17)21/h1-8H,9-11H2,(H,22,25)
InChIKeyCHJBBXFOSACEOC-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.11
Rot. Bonds5

About N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide (PubChem CID 40868993) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
PubChem CID40868993
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC NameN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
SMILESO=C(COc1ccccc1F)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C19H15ClFN3O4S/c20-12-5-7-13(8-6-12)24-19(14-10-29(26,27)11-16(14)23-24)22-18(25)9-28-17-4-2-1-3-15(17)21/h1-8H,9-11H2,(H,22,25)
InChIKeyCHJBBXFOSACEOC-UHFFFAOYSA-N
XLogP3.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide (CID 40868993) is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide is O=C(COc1ccccc1F)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide?
The InChIKey is CHJBBXFOSACEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c20-12-5-7-13(8-6-12)24-19(14-10-29(26,27)11-16(14)23-24)22-18(25)9-28-17-4-2-1-3-15(17)21/h1-8H,9-11H2,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide?
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide has a molecular weight of 435.86 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide is sourced from PubChem (CID 40868993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).