4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide

C20H20FNO2S — CID 9457242

IUPAC4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2cccc(F)c12
InChIInChI=1S/C20H20FNO2S/c1-13(14-7-4-3-5-8-14)11-22-20(23)19-15(12-24-2)18-16(21)9-6-10-17(18)25-19/h3-10,13H,11-12H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyDFAGLPSYALMBCE-CYBMUJFWSA-N
MW357.45 g/mol
LogP4.72
Rot. Bonds6

About 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide (PubChem CID 9457242) has the molecular formula C20H20FNO2S and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
PubChem CID9457242
Molecular FormulaC20H20FNO2S
Molecular Weight357.45 g/mol
Exact Mass357.12
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2cccc(F)c12
InChIInChI=1S/C20H20FNO2S/c1-13(14-7-4-3-5-8-14)11-22-20(23)19-15(12-24-2)18-16(21)9-6-10-17(18)25-19/h3-10,13H,11-12H2,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyDFAGLPSYALMBCE-CYBMUJFWSA-N
XLogP4.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide (CID 9457242) is 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DFAGLPSYALMBCE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FNO2S/c1-13(14-7-4-3-5-8-14)11-22-20(23)19-15(12-24-2)18-16(21)9-6-10-17(18)25-19/h3-10,13H,11-12H2,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 357.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9457242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).