6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid

C19H16FNO3S — CID 68694518

IUPAC6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid
SMILESC[C@H](NC(=O)C(F)c1ccc2cc(C(=O)O)sc2c1)c1ccccc1
InChIInChI=1S/C19H16FNO3S/c1-11(12-5-3-2-4-6-12)21-18(22)17(20)14-8-7-13-9-16(19(23)24)25-15(13)10-14/h2-11,17H,1H3,(H,21,22)(H,23,24)/t11-,17?/m0/s1
InChIKeyKIDCUBPYXZCWGM-PIJUOJQZSA-N
MW357.41 g/mol
LogP4.49
Rot. Bonds5

About 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid

6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 68694518) has the molecular formula C19H16FNO3S and a molecular weight of 357.41 g/mol. Its IUPAC name is 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid
PubChem CID68694518
Molecular FormulaC19H16FNO3S
Molecular Weight357.41 g/mol
Exact Mass357.08
IUPAC Name6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid
SMILESC[C@H](NC(=O)C(F)c1ccc2cc(C(=O)O)sc2c1)c1ccccc1
InChIInChI=1S/C19H16FNO3S/c1-11(12-5-3-2-4-6-12)21-18(22)17(20)14-8-7-13-9-16(19(23)24)25-15(13)10-14/h2-11,17H,1H3,(H,21,22)(H,23,24)/t11-,17?/m0/s1
InChIKeyKIDCUBPYXZCWGM-PIJUOJQZSA-N
XLogP4.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid (CID 68694518) is 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid is C[C@H](NC(=O)C(F)c1ccc2cc(C(=O)O)sc2c1)c1ccccc1.
What is the InChIKey of 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is KIDCUBPYXZCWGM-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H16FNO3S/c1-11(12-5-3-2-4-6-12)21-18(22)17(20)14-8-7-13-9-16(19(23)24)25-15(13)10-14/h2-11,17H,1H3,(H,21,22)(H,23,24)/t11-,17?/m0/s1.
What are the key properties of 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid?
6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-fluoro-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 68694518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).