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

C20H18FN3O3S — CID 4103555

IUPAC2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)Cc1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H18FN3O3S/c1-13-4-2-3-5-18(13)24-20(16-11-28(26,27)12-17(16)23-24)22-19(25)10-14-6-8-15(21)9-7-14/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyFLJOFXRFQOXOBL-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.93
Rot. Bonds4

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

2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 4103555) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
PubChem CID4103555
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)Cc1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H18FN3O3S/c1-13-4-2-3-5-18(13)24-20(16-11-28(26,27)12-17(16)23-24)22-19(25)10-14-6-8-15(21)9-7-14/h2-9H,10-12H2,1H3,(H,22,25)
InChIKeyFLJOFXRFQOXOBL-UHFFFAOYSA-N
XLogP2.93
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 4103555) is 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is Cc1ccccc1-n1nc2c(c1NC(=O)Cc1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The InChIKey is FLJOFXRFQOXOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-13-4-2-3-5-18(13)24-20(16-11-28(26,27)12-17(16)23-24)22-19(25)10-14-6-8-15(21)9-7-14/h2-9H,10-12H2,1H3,(H,22,25).
What are the key properties of 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 399.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 4103555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).