ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate

C22H18FN3O3S — CID 2101195

IUPACethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C22H18FN3O3S/c1-3-29-22(28)14-4-8-16(9-5-14)24-20(27)19-12-18-13(2)25-26(21(18)30-19)17-10-6-15(23)7-11-17/h4-12H,3H2,1-2H3,(H,24,27)
InChIKeyZTUYNMPCFZFULI-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.96
Rot. Bonds5

About ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate

ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate (PubChem CID 2101195) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
PubChem CID2101195
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Nameethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C22H18FN3O3S/c1-3-29-22(28)14-4-8-16(9-5-14)24-20(27)19-12-18-13(2)25-26(21(18)30-19)17-10-6-15(23)7-11-17/h4-12H,3H2,1-2H3,(H,24,27)
InChIKeyZTUYNMPCFZFULI-UHFFFAOYSA-N
XLogP4.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate (CID 2101195) is ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1.
What is the InChIKey of ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
The InChIKey is ZTUYNMPCFZFULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-3-29-22(28)14-4-8-16(9-5-14)24-20(27)19-12-18-13(2)25-26(21(18)30-19)17-10-6-15(23)7-11-17/h4-12H,3H2,1-2H3,(H,24,27).
What are the key properties of ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate?
ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 2101195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).