2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid

C22H17F6NO3S — CID 57266960

IUPAC2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
SMILESCC(=O)NC(C(=O)O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc2ccccc12
InChIInChI=1S/C22H17F6NO3S/c1-11(30)29-19(20(31)32)16(17-10-33-18-5-3-2-4-15(17)18)8-12-6-13(21(23,24)25)9-14(7-12)22(26,27)28/h2-7,9-10,16,19H,8H2,1H3,(H,29,30)(H,31,32)
InChIKeyPEIDABOOWAATNG-UHFFFAOYSA-N
MW489.44 g/mol
LogP5.85
Rot. Bonds6

About 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid

2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid (PubChem CID 57266960) has the molecular formula C22H17F6NO3S and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
PubChem CID57266960
Molecular FormulaC22H17F6NO3S
Molecular Weight489.44 g/mol
Exact Mass489.08
IUPAC Name2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
SMILESCC(=O)NC(C(=O)O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc2ccccc12
InChIInChI=1S/C22H17F6NO3S/c1-11(30)29-19(20(31)32)16(17-10-33-18-5-3-2-4-15(17)18)8-12-6-13(21(23,24)25)9-14(7-12)22(26,27)28/h2-7,9-10,16,19H,8H2,1H3,(H,29,30)(H,31,32)
InChIKeyPEIDABOOWAATNG-UHFFFAOYSA-N
XLogP5.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid (CID 57266960) is 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid is CC(=O)NC(C(=O)O)C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc2ccccc12.
What is the InChIKey of 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is PEIDABOOWAATNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO3S/c1-11(30)29-19(20(31)32)16(17-10-33-18-5-3-2-4-15(17)18)8-12-6-13(21(23,24)25)9-14(7-12)22(26,27)28/h2-7,9-10,16,19H,8H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid?
2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 489.44 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1-benzothiophen-3-yl)-4-[3,5-bis(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 57266960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).