3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid

C22H28FNO3S — CID 66591186

IUPAC3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCCC(=O)CNCc1cc(-c2ccc(CCC(=O)O)c(F)c2)cs1
InChIInChI=1S/C22H28FNO3S/c1-2-3-4-5-6-19(25)13-24-14-20-11-18(15-28-20)17-8-7-16(21(23)12-17)9-10-22(26)27/h7-8,11-12,15,24H,2-6,9-10,13-14H2,1H3,(H,26,27)
InChIKeyCWZAVWIOTACRJM-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.20
Rot. Bonds13

About 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid

3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid (PubChem CID 66591186) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
PubChem CID66591186
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Name3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid
SMILESCCCCCCC(=O)CNCc1cc(-c2ccc(CCC(=O)O)c(F)c2)cs1
InChIInChI=1S/C22H28FNO3S/c1-2-3-4-5-6-19(25)13-24-14-20-11-18(15-28-20)17-8-7-16(21(23)12-17)9-10-22(26)27/h7-8,11-12,15,24H,2-6,9-10,13-14H2,1H3,(H,26,27)
InChIKeyCWZAVWIOTACRJM-UHFFFAOYSA-N
XLogP5.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.20
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 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid (CID 66591186) is 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid is CCCCCCC(=O)CNCc1cc(-c2ccc(CCC(=O)O)c(F)c2)cs1.
What is the InChIKey of 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
The InChIKey is CWZAVWIOTACRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-2-3-4-5-6-19(25)13-24-14-20-11-18(15-28-20)17-8-7-16(21(23)12-17)9-10-22(26)27/h7-8,11-12,15,24H,2-6,9-10,13-14H2,1H3,(H,26,27).
What are the key properties of 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid?
3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid has a molecular weight of 405.54 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[5-[(2-oxooctylamino)methyl]thiophen-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 66591186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).