3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid

C14H12FNO3S2 — CID 43357986

IUPAC3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid
SMILESO=C(CCSc1ccc(F)cc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H12FNO3S2/c15-9-1-3-10(4-2-9)20-8-6-12(17)16-11-5-7-21-13(11)14(18)19/h1-5,7H,6,8H2,(H,16,17)(H,18,19)
InChIKeyAUNWDYXXOTWFKO-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.71
Rot. Bonds6

About 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid

3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid (PubChem CID 43357986) has the molecular formula C14H12FNO3S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid
PubChem CID43357986
Molecular FormulaC14H12FNO3S2
Molecular Weight325.39 g/mol
Exact Mass325.02
IUPAC Name3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid
SMILESO=C(CCSc1ccc(F)cc1)Nc1ccsc1C(=O)O
InChIInChI=1S/C14H12FNO3S2/c15-9-1-3-10(4-2-9)20-8-6-12(17)16-11-5-7-21-13(11)14(18)19/h1-5,7H,6,8H2,(H,16,17)(H,18,19)
InChIKeyAUNWDYXXOTWFKO-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid (CID 43357986) is 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid is O=C(CCSc1ccc(F)cc1)Nc1ccsc1C(=O)O.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid?
The InChIKey is AUNWDYXXOTWFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S2/c15-9-1-3-10(4-2-9)20-8-6-12(17)16-11-5-7-21-13(11)14(18)19/h1-5,7H,6,8H2,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid?
3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 43357986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).