(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

C17H16FNOS — CID 30125223

IUPAC(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2S1)c1ccccc1F
InChIInChI=1S/C17H16FNOS/c1-11(13-7-3-4-8-14(13)18)19-17(20)16-10-12-6-2-5-9-15(12)21-16/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16+/m1/s1
InChIKeyBUKWQIKJHWRBKG-BZNIZROVSA-N
MW301.39 g/mol
LogP3.72
Rot. Bonds3

About (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 30125223) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID30125223
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2S1)c1ccccc1F
InChIInChI=1S/C17H16FNOS/c1-11(13-7-3-4-8-14(13)18)19-17(20)16-10-12-6-2-5-9-15(12)21-16/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16+/m1/s1
InChIKeyBUKWQIKJHWRBKG-BZNIZROVSA-N
XLogP3.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 30125223) is (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is C[C@@H](NC(=O)[C@@H]1Cc2ccccc2S1)c1ccccc1F.
What is the InChIKey of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is BUKWQIKJHWRBKG-BZNIZROVSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-11(13-7-3-4-8-14(13)18)19-17(20)16-10-12-6-2-5-9-15(12)21-16/h2-9,11,16H,10H2,1H3,(H,19,20)/t11-,16+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide?
(2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30125223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).