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

C15H20FNO2S — CID 56684412

IUPAC4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCCOCCCC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C15H20FNO2S/c1-2-19-8-3-4-15(18)17-13-7-9-20-14-6-5-11(16)10-12(13)14/h5-6,10,13H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyRSTUJAFNGXCIHZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.30
Rot. Bonds6

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

4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (PubChem CID 56684412) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.

Molecular Properties

Compound Name4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
PubChem CID56684412
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCCOCCCC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C15H20FNO2S/c1-2-19-8-3-4-15(18)17-13-7-9-20-14-6-5-11(16)10-12(13)14/h5-6,10,13H,2-4,7-9H2,1H3,(H,17,18)
InChIKeyRSTUJAFNGXCIHZ-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
CID 47411869
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468671
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
3-(3,4-dimethoxyphenyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 26468911
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-fluorophenoxy)acetamide
CID 51247442
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326
4-(2,5-dimethylthiophen-3-yl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 55440802

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The IUPAC name of 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (CID 56684412) is 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.
What is the SMILES notation for 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The canonical SMILES for 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide is CCOCCCC(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The InChIKey is RSTUJAFNGXCIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-2-19-8-3-4-15(18)17-13-7-9-20-14-6-5-11(16)10-12(13)14/h5-6,10,13H,2-4,7-9H2,1H3,(H,17,18).
What are the key properties of 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide has a molecular weight of 297.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide is sourced from PubChem (CID 56684412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).