2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H17FN2O3S — CID 46358473

IUPAC2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c2sc(C(=O)OCCOc3ccccc3)cc12
InChIInChI=1S/C21H17FN2O3S/c1-14-18-13-19(21(25)27-11-10-26-17-8-3-2-4-9-17)28-20(18)24(23-14)16-7-5-6-15(22)12-16/h2-9,12-13H,10-11H2,1H3
InChIKeyZAODXINUZCFHBJ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.77
Rot. Bonds6

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

2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 46358473) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID46358473
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c2sc(C(=O)OCCOc3ccccc3)cc12
InChIInChI=1S/C21H17FN2O3S/c1-14-18-13-19(21(25)27-11-10-26-17-8-3-2-4-9-17)28-20(18)24(23-14)16-7-5-6-15(22)12-16/h2-9,12-13H,10-11H2,1H3
InChIKeyZAODXINUZCFHBJ-UHFFFAOYSA-N
XLogP4.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 46358473) is 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2cccc(F)c2)c2sc(C(=O)OCCOc3ccccc3)cc12.
What is the InChIKey of 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZAODXINUZCFHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-14-18-13-19(21(25)27-11-10-26-17-8-3-2-4-9-17)28-20(18)24(23-14)16-7-5-6-15(22)12-16/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 46358473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).