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

C21H15F2N3O3S — CID 2108271

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccccc3F)cc12
InChIInChI=1S/C21H15F2N3O3S/c1-12-15-10-18(30-20(15)26(25-12)14-8-6-13(22)7-9-14)21(28)29-11-19(27)24-17-5-3-2-4-16(17)23/h2-10H,11H2,1H3,(H,24,27)
InChIKeyIDJNXPJFRMTLEO-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.47
Rot. Bonds5

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

[2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2108271) has the molecular formula C21H15F2N3O3S and a molecular weight of 427.43 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2108271
Molecular FormulaC21H15F2N3O3S
Molecular Weight427.43 g/mol
Exact Mass427.08
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccccc3F)cc12
InChIInChI=1S/C21H15F2N3O3S/c1-12-15-10-18(30-20(15)26(25-12)14-8-6-13(22)7-9-14)21(28)29-11-19(27)24-17-5-3-2-4-16(17)23/h2-10H,11H2,1H3,(H,24,27)
InChIKeyIDJNXPJFRMTLEO-UHFFFAOYSA-N
XLogP4.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2108271) is [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccccc3F)cc12.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is IDJNXPJFRMTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3S/c1-12-15-10-18(30-20(15)26(25-12)14-8-6-13(22)7-9-14)21(28)29-11-19(27)24-17-5-3-2-4-16(17)23/h2-10H,11H2,1H3,(H,24,27).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 427.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2108271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).