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

C16H13FN2O4S — CID 46358470

IUPAC(2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOC(=O)COC(=O)c1cc2c(C)nn(-c3cccc(F)c3)c2s1
InChIInChI=1S/C16H13FN2O4S/c1-9-12-7-13(16(21)23-8-14(20)22-2)24-15(12)19(18-9)11-5-3-4-10(17)6-11/h3-7H,8H2,1-2H3
InChIKeyVEAKMBJQTRWIDZ-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.86
Rot. Bonds4

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

(2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 46358470) has the molecular formula C16H13FN2O4S and a molecular weight of 348.36 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID46358470
Molecular FormulaC16H13FN2O4S
Molecular Weight348.36 g/mol
Exact Mass348.06
IUPAC Name(2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOC(=O)COC(=O)c1cc2c(C)nn(-c3cccc(F)c3)c2s1
InChIInChI=1S/C16H13FN2O4S/c1-9-12-7-13(16(21)23-8-14(20)22-2)24-15(12)19(18-9)11-5-3-4-10(17)6-11/h3-7H,8H2,1-2H3
InChIKeyVEAKMBJQTRWIDZ-UHFFFAOYSA-N
XLogP2.86
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 46358470) is (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is COC(=O)COC(=O)c1cc2c(C)nn(-c3cccc(F)c3)c2s1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VEAKMBJQTRWIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S/c1-9-12-7-13(16(21)23-8-14(20)22-2)24-15(12)19(18-9)11-5-3-4-10(17)6-11/h3-7H,8H2,1-2H3.
What are the key properties of (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 46358470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).