2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide

C14H16FNO2S — CID 86919580

IUPAC2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)SCc1cc(F)ccc1OC
InChIInChI=1S/C14H16FNO2S/c1-4-7-16-14(17)10(2)19-9-11-8-12(15)5-6-13(11)18-3/h1,5-6,8,10H,7,9H2,2-3H3,(H,16,17)
InChIKeyVCBMCPYOSHGDIE-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.21
Rot. Bonds6

About 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide

2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide (PubChem CID 86919580) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide
PubChem CID86919580
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)SCc1cc(F)ccc1OC
InChIInChI=1S/C14H16FNO2S/c1-4-7-16-14(17)10(2)19-9-11-8-12(15)5-6-13(11)18-3/h1,5-6,8,10H,7,9H2,2-3H3,(H,16,17)
InChIKeyVCBMCPYOSHGDIE-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N,N-dimethylpropanamide
CID 95601576
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 107695888
N-[(2-chlorophenyl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]propanamide
CID 18097398
(2S)-2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 96664419
2-amino-3-(5-(18F)fluoro-2-methoxyphenyl)propanoic acid
CID 146168544
N-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbutanamide
CID 110780143
4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
CID 115165071
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107698541
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-prop-2-ynylpropanamide
CID 63368172
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide (CID 86919580) is 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)SCc1cc(F)ccc1OC.
What is the InChIKey of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide?
The InChIKey is VCBMCPYOSHGDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-4-7-16-14(17)10(2)19-9-11-8-12(15)5-6-13(11)18-3/h1,5-6,8,10H,7,9H2,2-3H3,(H,16,17).
What are the key properties of 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide?
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide has a molecular weight of 281.35 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 86919580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).