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

C21H14F3N3O3S — CID 2102360

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc12
InChIInChI=1S/C21H14F3N3O3S/c1-11-15-9-18(31-20(15)27(26-11)14-5-2-12(22)3-6-14)21(29)30-10-19(28)25-17-7-4-13(23)8-16(17)24/h2-9H,10H2,1H3,(H,25,28)
InChIKeyHQEDAKDRUBAQOA-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.61
Rot. Bonds5

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

[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2102360) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2102360
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc12
InChIInChI=1S/C21H14F3N3O3S/c1-11-15-9-18(31-20(15)27(26-11)14-5-2-12(22)3-6-14)21(29)30-10-19(28)25-17-7-4-13(23)8-16(17)24/h2-9H,10H2,1H3,(H,25,28)
InChIKeyHQEDAKDRUBAQOA-UHFFFAOYSA-N
XLogP4.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2102360) is [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc12.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is HQEDAKDRUBAQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c1-11-15-9-18(31-20(15)27(26-11)14-5-2-12(22)3-6-14)21(29)30-10-19(28)25-17-7-4-13(23)8-16(17)24/h2-9H,10H2,1H3,(H,25,28).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 445.42 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2102360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).