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

C22H18FN3O3S — CID 2105288

IUPAC[2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N(C)c3ccccc3)cc12
InChIInChI=1S/C22H18FN3O3S/c1-14-18-12-19(30-21(18)26(24-14)17-10-8-15(23)9-11-17)22(28)29-13-20(27)25(2)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyHBOAYNKQSOKENA-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.35
Rot. Bonds5

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

[2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2105288) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2105288
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N(C)c3ccccc3)cc12
InChIInChI=1S/C22H18FN3O3S/c1-14-18-12-19(30-21(18)26(24-14)17-10-8-15(23)9-11-17)22(28)29-13-20(27)25(2)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyHBOAYNKQSOKENA-UHFFFAOYSA-N
XLogP4.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2105288) is [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N(C)c3ccccc3)cc12.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is HBOAYNKQSOKENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-14-18-12-19(30-21(18)26(24-14)17-10-8-15(23)9-11-17)22(28)29-13-20(27)25(2)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2105288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).