ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate

C20H18FNO3S — CID 151966444

IUPACethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H18FNO3S/c1-2-25-20(24)18-14(17-15(21)4-3-5-16(17)26-18)11-8-12-6-9-13(10-7-12)19(22)23/h3-7,9-10H,2,8,11H2,1H3,(H2,22,23)
InChIKeyTZTJZVWICDEEER-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.10
Rot. Bonds6

About ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate

ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 151966444) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate
PubChem CID151966444
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Nameethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(F)c2c1CCc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H18FNO3S/c1-2-25-20(24)18-14(17-15(21)4-3-5-16(17)26-18)11-8-12-6-9-13(10-7-12)19(22)23/h3-7,9-10H,2,8,11H2,1H3,(H2,22,23)
InChIKeyTZTJZVWICDEEER-UHFFFAOYSA-N
XLogP4.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate (CID 151966444) is ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(F)c2c1CCc1ccc(C(N)=O)cc1.
What is the InChIKey of ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is TZTJZVWICDEEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-2-25-20(24)18-14(17-15(21)4-3-5-16(17)26-18)11-8-12-6-9-13(10-7-12)19(22)23/h3-7,9-10H,2,8,11H2,1H3,(H2,22,23).
What are the key properties of ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate?
ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-carbamoylphenyl)ethyl]-4-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 151966444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).