2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide

C12H15FN2O3S — CID 107769305

IUPAC2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(F)ccc1NC(=O)C(CS)NC(C)=O
InChIInChI=1S/C12H15FN2O3S/c1-7(16)14-10(6-19)12(17)15-9-4-3-8(13)5-11(9)18-2/h3-5,10,19H,6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyIBKJMHAAWJXHDW-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.21
Rot. Bonds5

About 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide

2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide (PubChem CID 107769305) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
PubChem CID107769305
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
SMILESCOc1cc(F)ccc1NC(=O)C(CS)NC(C)=O
InChIInChI=1S/C12H15FN2O3S/c1-7(16)14-10(6-19)12(17)15-9-4-3-8(13)5-11(9)18-2/h3-5,10,19H,6H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyIBKJMHAAWJXHDW-UHFFFAOYSA-N
XLogP1.21
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
CID 103245525
2-acetamido-N-(5-chloro-2,4-dimethoxyphenyl)-3-sulfanylpropanamide
CID 107768964
N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107025881
3-(4-fluoro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898275
2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62474332
N-(4-fluoro-2-methoxyphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107025875
(2R)-2-amino-N-(4-fluoro-2-methoxyphenyl)-3-methylbutanamide
CID 79013529
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
2-acetamido-N-(5-bromo-2,4-difluorophenyl)-3-sulfanylpropanamide
CID 107769972
2-(aminomethyl)-N-(4-fluoro-2-methoxyphenyl)-4,4-dimethylpentanamide
CID 107471938
3-(4-fluoro-2-methoxyanilino)-3-oxopropanoic acid
CID 62232302
N-(4-fluoro-2-methoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 32608110

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide (CID 107769305) is 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide is COc1cc(F)ccc1NC(=O)C(CS)NC(C)=O.
What is the InChIKey of 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide?
The InChIKey is IBKJMHAAWJXHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-7(16)14-10(6-19)12(17)15-9-4-3-8(13)5-11(9)18-2/h3-5,10,19H,6H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide?
2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide has a molecular weight of 286.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107769305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).