2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide

C13H17FN2O2S — CID 81082533

IUPAC2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
SMILESCOCC(N)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H17FN2O2S/c1-18-7-10(15)13(17)16-11-4-5-19-12-3-2-8(14)6-9(11)12/h2-3,6,10-11H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyDTACWDXBZCFKCL-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.45
Rot. Bonds4

About 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide

2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide (PubChem CID 81082533) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide.

Molecular Properties

Compound Name2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
PubChem CID81082533
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
SMILESCOCC(N)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H17FN2O2S/c1-18-7-10(15)13(17)16-11-4-5-19-12-3-2-8(14)6-9(11)12/h2-3,6,10-11H,4-5,7,15H2,1H3,(H,16,17)
InChIKeyDTACWDXBZCFKCL-UHFFFAOYSA-N
XLogP1.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
CID 113225578
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
3-amino-4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-4-oxobutanoic acid
CID 64897046
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
CID 119274645
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
CID 119695826
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate
CID 115352554
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
(2S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
CID 31661595
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120619034

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide?
The IUPAC name of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide (CID 81082533) is 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide.
What is the SMILES notation for 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide?
The canonical SMILES for 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide is COCC(N)C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide?
The InChIKey is DTACWDXBZCFKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-18-7-10(15)13(17)16-11-4-5-19-12-3-2-8(14)6-9(11)12/h2-3,6,10-11H,4-5,7,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide?
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide has a molecular weight of 284.36 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide is sourced from PubChem (CID 81082533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).