3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide

C16H18FNO2S2 — CID 111519812

IUPAC3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
SMILESCC(O)(CNC(=O)CCSc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C16H18FNO2S2/c1-16(20,12-6-8-21-10-12)11-18-15(19)7-9-22-14-4-2-13(17)3-5-14/h2-6,8,10,20H,7,9,11H2,1H3,(H,18,19)
InChIKeyIVNMXNJJWLXELT-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.39
Rot. Bonds7

About 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide

3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide (PubChem CID 111519812) has the molecular formula C16H18FNO2S2 and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
PubChem CID111519812
Molecular FormulaC16H18FNO2S2
Molecular Weight339.46 g/mol
Exact Mass339.08
IUPAC Name3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
SMILESCC(O)(CNC(=O)CCSc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C16H18FNO2S2/c1-16(20,12-6-8-21-10-12)11-18-15(19)7-9-22-14-4-2-13(17)3-5-14/h2-6,8,10,20H,7,9,11H2,1H3,(H,18,19)
InChIKeyIVNMXNJJWLXELT-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)-4-oxobutanamide
CID 111452217
2-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)acetamide
CID 111451790
4-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-3-enamide
CID 111720045
3-cyclopentyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111452313
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 103839576
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3,3-dimethylbutanamide
CID 111452236
N-(2-amino-2-ethylbutyl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 119642937
3-(3,4-difluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide
CID 111452290
N'-cyclopentyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)butanediamide
CID 109477004
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropoxy)propanamide
CID 111451949
(E)-N'-(4-fluorophenyl)-N-(2-hydroxy-2-thiophen-3-ylpropyl)but-2-enediamide
CID 110007391
N-(2-hydroxy-2-thiophen-3-ylpropyl)-2,2-dimethylpropanamide
CID 111452293

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide (CID 111519812) is 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide is CC(O)(CNC(=O)CCSc1ccc(F)cc1)c1ccsc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
The InChIKey is IVNMXNJJWLXELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S2/c1-16(20,12-6-8-21-10-12)11-18-15(19)7-9-22-14-4-2-13(17)3-5-14/h2-6,8,10,20H,7,9,11H2,1H3,(H,18,19).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide?
3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide has a molecular weight of 339.46 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-2-thiophen-3-ylpropyl)propanamide is sourced from PubChem (CID 111519812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).