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

C22H17FN4O4S — CID 2078557

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc12
InChIInChI=1S/C22H17FN4O4S/c1-12-17-10-18(32-21(17)27(26-12)16-8-4-14(23)5-9-16)22(30)31-11-19(28)25-15-6-2-13(3-7-15)20(24)29/h2-10H,11H2,1H3,(H2,24,29)(H,25,28)
InChIKeyPGUHGHQBYXGIAM-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.43
Rot. Bonds6

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

[2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2078557) has the molecular formula C22H17FN4O4S and a molecular weight of 452.47 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2078557
Molecular FormulaC22H17FN4O4S
Molecular Weight452.47 g/mol
Exact Mass452.10
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc12
InChIInChI=1S/C22H17FN4O4S/c1-12-17-10-18(32-21(17)27(26-12)16-8-4-14(23)5-9-16)22(30)31-11-19(28)25-15-6-2-13(3-7-15)20(24)29/h2-10H,11H2,1H3,(H2,24,29)(H,25,28)
InChIKeyPGUHGHQBYXGIAM-UHFFFAOYSA-N
XLogP3.43
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2078557) is [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc12.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is PGUHGHQBYXGIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S/c1-12-17-10-18(32-21(17)27(26-12)16-8-4-14(23)5-9-16)22(30)31-11-19(28)25-15-6-2-13(3-7-15)20(24)29/h2-10H,11H2,1H3,(H2,24,29)(H,25,28).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2078557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).