(3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine

C18H20FNOS — CID 10450757

IUPAC(3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1ccc(F)c2c1SCC2)c1ccccc1
InChIInChI=1S/C18H20FNOS/c1-20-11-9-16(13-5-3-2-4-6-13)21-17-8-7-15(19)14-10-12-22-18(14)17/h2-8,16,20H,9-12H2,1H3/t16-/m0/s1
InChIKeyMYEULRSLYWKDLD-INIZCTEOSA-N
MW317.43 g/mol
LogP4.20
Rot. Bonds6

About (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine

(3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine (PubChem CID 10450757) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name(3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
PubChem CID10450757
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name(3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine
SMILESCNCC[C@H](Oc1ccc(F)c2c1SCC2)c1ccccc1
InChIInChI=1S/C18H20FNOS/c1-20-11-9-16(13-5-3-2-4-6-13)21-17-8-7-15(19)14-10-12-22-18(14)17/h2-8,16,20H,9-12H2,1H3/t16-/m0/s1
InChIKeyMYEULRSLYWKDLD-INIZCTEOSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine (CID 10450757) is (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine is CNCC[C@H](Oc1ccc(F)c2c1SCC2)c1ccccc1.
What is the InChIKey of (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is MYEULRSLYWKDLD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20FNOS/c1-20-11-9-16(13-5-3-2-4-6-13)21-17-8-7-15(19)14-10-12-22-18(14)17/h2-8,16,20H,9-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine?
(3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 317.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluoro-2,3-dihydro-1-benzothiophen-7-yl)oxy]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 10450757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).