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

C13H16FNO2S — CID 113225578

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
SMILESCOC(C)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H16FNO2S/c1-8(17-2)13(16)15-11-5-6-18-12-4-3-9(14)7-10(11)12/h3-4,7-8,11H,5-6H2,1-2H3,(H,15,16)
InChIKeyXFJBEWOJANPITM-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds3

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

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide (PubChem CID 113225578) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
PubChem CID113225578
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide
SMILESCOC(C)C(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C13H16FNO2S/c1-8(17-2)13(16)15-11-5-6-18-12-4-3-9(14)7-10(11)12/h3-4,7-8,11H,5-6H2,1-2H3,(H,15,16)
InChIKeyXFJBEWOJANPITM-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxypropanamide
CID 81082533
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
(2S)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
CID 31661584
(2R)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
CID 31661579
(2S)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-(3-methylphenoxy)propanamide
CID 31661595
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide;hydrochloride
CID 119274645
(2S)-2-(2,3-dichlorophenoxy)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 38934145
(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 103928686
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
4-tert-butyl-N-[(2S)-1-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-1-oxopropan-2-yl]benzamide
CID 55935959

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide (CID 113225578) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide is COC(C)C(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide?
The InChIKey is XFJBEWOJANPITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-8(17-2)13(16)15-11-5-6-18-12-4-3-9(14)7-10(11)12/h3-4,7-8,11H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide has a molecular weight of 269.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-methoxypropanamide is sourced from PubChem (CID 113225578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).