(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride

C15H22ClFN2OS — CID 119727134

IUPAC(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC1CCSc2c(F)cccc21.Cl
InChIInChI=1S/C15H21FN2OS.ClH/c1-9(2)8-12(17)15(19)18-13-6-7-20-14-10(13)4-3-5-11(14)16;/h3-5,9,12-13H,6-8,17H2,1-2H3,(H,18,19);1H/t12-,13?;/m0./s1
InChIKeyQNAQIPKMIYEPFX-NQJMHYHOSA-N
MW332.87 g/mol
LogP3.27
Rot. Bonds4

About (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride (PubChem CID 119727134) has the molecular formula C15H22ClFN2OS and a molecular weight of 332.87 g/mol. Its IUPAC name is (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride
PubChem CID119727134
Molecular FormulaC15H22ClFN2OS
Molecular Weight332.87 g/mol
Exact Mass332.11
IUPAC Name(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)NC1CCSc2c(F)cccc21.Cl
InChIInChI=1S/C15H21FN2OS.ClH/c1-9(2)8-12(17)15(19)18-13-6-7-20-14-10(13)4-3-5-11(14)16;/h3-5,9,12-13H,6-8,17H2,1-2H3,(H,18,19);1H/t12-,13?;/m0./s1
InChIKeyQNAQIPKMIYEPFX-NQJMHYHOSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride (CID 119727134) is (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)NC1CCSc2c(F)cccc21.Cl.
What is the InChIKey of (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride?
The InChIKey is QNAQIPKMIYEPFX-NQJMHYHOSA-N. The full InChI is InChI=1S/C15H21FN2OS.ClH/c1-9(2)8-12(17)15(19)18-13-6-7-20-14-10(13)4-3-5-11(14)16;/h3-5,9,12-13H,6-8,17H2,1-2H3,(H,18,19);1H/t12-,13?;/m0./s1.
What are the key properties of (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride has a molecular weight of 332.87 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119727134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).