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

C20H18FN3O5S — CID 24892685

IUPACN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H18FN3O5S/c1-28-17-4-2-3-5-18(17)29-10-19(25)22-20-15-11-30(26,27)12-16(15)23-24(20)14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyVITCDXWICCNHQX-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.47
Rot. Bonds6

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

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 24892685) has the molecular formula C20H18FN3O5S and a molecular weight of 431.45 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
PubChem CID24892685
Molecular FormulaC20H18FN3O5S
Molecular Weight431.45 g/mol
Exact Mass431.10
IUPAC NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H18FN3O5S/c1-28-17-4-2-3-5-18(17)29-10-19(25)22-20-15-11-30(26,27)12-16(15)23-24(20)14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyVITCDXWICCNHQX-UHFFFAOYSA-N
XLogP2.47
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide (CID 24892685) is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is VITCDXWICCNHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5S/c1-28-17-4-2-3-5-18(17)29-10-19(25)22-20-15-11-30(26,27)12-16(15)23-24(20)14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,25).
What are the key properties of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide?
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 431.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 24892685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).