ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C20H21FN2O4S — CID 55562518

IUPACethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCn1nc(C)cc1C
InChIInChI=1S/C20H21FN2O4S/c1-4-26-20(25)19-14(18-15(21)6-5-7-16(18)28-19)11-27-17(24)8-9-23-13(3)10-12(2)22-23/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyKPSQDOWZJAGZHT-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.16
Rot. Bonds7

About ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 55562518) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID55562518
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Nameethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCn1nc(C)cc1C
InChIInChI=1S/C20H21FN2O4S/c1-4-26-20(25)19-14(18-15(21)6-5-7-16(18)28-19)11-27-17(24)8-9-23-13(3)10-12(2)22-23/h5-7,10H,4,8-9,11H2,1-3H3
InChIKeyKPSQDOWZJAGZHT-UHFFFAOYSA-N
XLogP4.16
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 55562518) is ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCn1nc(C)cc1C.
What is the InChIKey of ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is KPSQDOWZJAGZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-4-26-20(25)19-14(18-15(21)6-5-7-16(18)28-19)11-27-17(24)8-9-23-13(3)10-12(2)22-23/h5-7,10H,4,8-9,11H2,1-3H3.
What are the key properties of ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 55562518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).