[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

C19H15FN2O4S — CID 8868134

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H15FN2O4S/c1-11(17(23)21-22-18(24)12-5-3-2-4-6-12)26-19(25)16-10-13-9-14(20)7-8-15(13)27-16/h2-11H,1H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyVXKUKXNHRZQSBP-NSHDSACASA-N
MW386.40 g/mol
LogP3.05
Rot. Bonds4

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 8868134) has the molecular formula C19H15FN2O4S and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
PubChem CID8868134
Molecular FormulaC19H15FN2O4S
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
SMILESC[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H15FN2O4S/c1-11(17(23)21-22-18(24)12-5-3-2-4-6-12)26-19(25)16-10-13-9-14(20)7-8-15(13)27-16/h2-11H,1H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyVXKUKXNHRZQSBP-NSHDSACASA-N
XLogP3.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate (CID 8868134) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is C[C@H](OC(=O)c1cc2cc(F)ccc2s1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is VXKUKXNHRZQSBP-NSHDSACASA-N. The full InChI is InChI=1S/C19H15FN2O4S/c1-11(17(23)21-22-18(24)12-5-3-2-4-6-12)26-19(25)16-10-13-9-14(20)7-8-15(13)27-16/h2-11H,1H3,(H,21,23)(H,22,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 8868134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).