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

C18H20ClFN2OS — CID 119291334

IUPAC(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C18H19FN2OS.ClH/c19-14-8-4-7-13-16(9-10-23-17(13)14)21-18(22)15(20)11-12-5-2-1-3-6-12;/h1-8,15-16H,9-11,20H2,(H,21,22);1H/t15-,16?;/m0./s1
InChIKeyCPHGLLKAXIHWMD-VPVGQWTESA-N
MW366.89 g/mol
LogP3.47
Rot. Bonds4

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

(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 119291334) has the molecular formula C18H20ClFN2OS and a molecular weight of 366.89 g/mol. Its IUPAC name is (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride
PubChem CID119291334
Molecular FormulaC18H20ClFN2OS
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NC1CCSc2c(F)cccc21
InChIInChI=1S/C18H19FN2OS.ClH/c19-14-8-4-7-13-16(9-10-23-17(13)14)21-18(22)15(20)11-12-5-2-1-3-6-12;/h1-8,15-16H,9-11,20H2,(H,21,22);1H/t15-,16?;/m0./s1
InChIKeyCPHGLLKAXIHWMD-VPVGQWTESA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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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)-3-phenylpropanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride (CID 119291334) is (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)NC1CCSc2c(F)cccc21.
What is the InChIKey of (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is CPHGLLKAXIHWMD-VPVGQWTESA-N. The full InChI is InChI=1S/C18H19FN2OS.ClH/c19-14-8-4-7-13-16(9-10-23-17(13)14)21-18(22)15(20)11-12-5-2-1-3-6-12;/h1-8,15-16H,9-11,20H2,(H,21,22);1H/t15-,16?;/m0./s1.
What are the key properties of (2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride?
(2S)-2-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 366.89 g/mol, XLogP of 3.47, 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)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 119291334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).