[2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C23H19FN4O4S — CID 2105153

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C23H19FN4O4S/c1-13-19-11-20(33-22(19)28(27-13)18-9-3-15(24)4-10-18)23(31)32-12-21(30)26-17-7-5-16(6-8-17)25-14(2)29/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyKWFHDCAEPYFLBE-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.29
Rot. Bonds6

About [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2105153) has the molecular formula C23H19FN4O4S and a molecular weight of 466.49 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2105153
Molecular FormulaC23H19FN4O4S
Molecular Weight466.49 g/mol
Exact Mass466.11
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C23H19FN4O4S/c1-13-19-11-20(33-22(19)28(27-13)18-9-3-15(24)4-10-18)23(31)32-12-21(30)26-17-7-5-16(6-8-17)25-14(2)29/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyKWFHDCAEPYFLBE-UHFFFAOYSA-N
XLogP4.29
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Related Compounds

Methyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 652252
ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 678008
(2-Amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 2503368
1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
CID 2999178
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999594
Ethyl 4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
CID 57698147
1-cyclohexyl-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 57698210
ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
CID 1034988
[2-(Methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[2,3-c]pyrazole-5-carboxylate
CID 2102767
(2-Oxo-2-piperidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2346824
3-Methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(butylamino)-2-oxoethyl] ester
CID 2403583
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2416480

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2105153) is [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is KWFHDCAEPYFLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O4S/c1-13-19-11-20(33-22(19)28(27-13)18-9-3-15(24)4-10-18)23(31)32-12-21(30)26-17-7-5-16(6-8-17)25-14(2)29/h3-11H,12H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2105153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).