(2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine

C13H16FNOS — CID 90124697

IUPAC(2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine
SMILESCC[C@](C)(N)c1sc2c(OC)cccc2c1F
InChIInChI=1S/C13H16FNOS/c1-4-13(2,15)12-10(14)8-6-5-7-9(16-3)11(8)17-12/h5-7H,4,15H2,1-3H3/t13-/m0/s1
InChIKeyATYVJAFKLLWVDD-ZDUSSCGKSA-N
MW253.34 g/mol
LogP3.63
Rot. Bonds3

About (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine

(2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine (PubChem CID 90124697) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine
PubChem CID90124697
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name(2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine
SMILESCC[C@](C)(N)c1sc2c(OC)cccc2c1F
InChIInChI=1S/C13H16FNOS/c1-4-13(2,15)12-10(14)8-6-5-7-9(16-3)11(8)17-12/h5-7H,4,15H2,1-3H3/t13-/m0/s1
InChIKeyATYVJAFKLLWVDD-ZDUSSCGKSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine?
The IUPAC name of (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine (CID 90124697) is (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine.
What is the SMILES notation for (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine?
The canonical SMILES for (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine is CC[C@](C)(N)c1sc2c(OC)cccc2c1F.
What is the InChIKey of (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine?
The InChIKey is ATYVJAFKLLWVDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-4-13(2,15)12-10(14)8-6-5-7-9(16-3)11(8)17-12/h5-7H,4,15H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine?
(2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine has a molecular weight of 253.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-7-methoxy-1-benzothiophen-2-yl)butan-2-amine is sourced from PubChem (CID 90124697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).