3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid

C14H12FNO4S — CID 63336040

IUPAC3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid
SMILESO=C(CCOc1ccsc1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C14H12FNO4S/c15-9-3-1-2-4-10(9)16-12(17)5-7-20-11-6-8-21-13(11)14(18)19/h1-4,6,8H,5,7H2,(H,16,17)(H,18,19)
InChIKeyOLGNUAOVERQXMV-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.99
Rot. Bonds6

About 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid

3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid (PubChem CID 63336040) has the molecular formula C14H12FNO4S and a molecular weight of 309.32 g/mol. Its IUPAC name is 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid
PubChem CID63336040
Molecular FormulaC14H12FNO4S
Molecular Weight309.32 g/mol
Exact Mass309.05
IUPAC Name3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid
SMILESO=C(CCOc1ccsc1C(=O)O)Nc1ccccc1F
InChIInChI=1S/C14H12FNO4S/c15-9-3-1-2-4-10(9)16-12(17)5-7-20-11-6-8-21-13(11)14(18)19/h1-4,6,8H,5,7H2,(H,16,17)(H,18,19)
InChIKeyOLGNUAOVERQXMV-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2,4-difluorophenyl)-3-(2-fluorophenoxy)propanamide
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3-(3,3,3-trifluoropropoxy)thiophene-2-carboxylic acid
CID 64553522
3-(2-phenylethoxy)thiophene-2-carboxylic acid
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4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
N-(2-fluorophenyl)-3-(3-methylphenoxy)propanamide
CID 9413689
3-(2-fluorophenoxy)-N-(2-piperidin-1-ylphenyl)propanamide
CID 2449861
N-(2-aminophenyl)-3-phenoxypropanamide
CID 16790214
N-(2-fluorophenyl)butanamide
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N-(2-aminophenyl)-3-(2,5-difluorophenoxy)propanamide
CID 63268657

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid (CID 63336040) is 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid is O=C(CCOc1ccsc1C(=O)O)Nc1ccccc1F.
What is the InChIKey of 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid?
The InChIKey is OLGNUAOVERQXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4S/c15-9-3-1-2-4-10(9)16-12(17)5-7-20-11-6-8-21-13(11)14(18)19/h1-4,6,8H,5,7H2,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid?
3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoroanilino)-3-oxopropoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63336040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).