2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid

C17H18FNO4S — CID 119242104

IUPAC2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C17H18FNO4S/c18-14-4-2-1-3-13(14)15-7-5-12(23-15)6-8-16(20)19-9-10-24-11-17(21)22/h1-5,7H,6,8-11H2,(H,19,20)(H,21,22)
InChIKeyZNUXTKMOPVFEAI-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.95
Rot. Bonds9

About 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid

2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid (PubChem CID 119242104) has the molecular formula C17H18FNO4S and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid
PubChem CID119242104
Molecular FormulaC17H18FNO4S
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)CCc1ccc(-c2ccccc2F)o1
InChIInChI=1S/C17H18FNO4S/c18-14-4-2-1-3-13(14)15-7-5-12(23-15)6-8-16(20)19-9-10-24-11-17(21)22/h1-5,7H,6,8-11H2,(H,19,20)(H,21,22)
InChIKeyZNUXTKMOPVFEAI-UHFFFAOYSA-N
XLogP2.95
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid (CID 119242104) is 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)CCc1ccc(-c2ccccc2F)o1.
What is the InChIKey of 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid?
The InChIKey is ZNUXTKMOPVFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S/c18-14-4-2-1-3-13(14)15-7-5-12(23-15)6-8-16(20)19-9-10-24-11-17(21)22/h1-5,7H,6,8-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid?
2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[5-(2-fluorophenyl)furan-2-yl]propanoylamino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).