2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid

C27H20F3NO3S2 — CID 10007114

IUPAC2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESCC(C)(Sc1ccc2c(CC(=O)O)csc2c1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3)oc12
InChIInChI=1S/C27H20F3NO3S2/c1-26(2,36-18-10-11-19-16(12-23(32)33)14-35-22(19)13-18)20-4-3-5-21-24(20)34-25(31-21)15-6-8-17(9-7-15)27(28,29)30/h3-11,13-14H,12H2,1-2H3,(H,32,33)
InChIKeyLSQKLOOMEITKBX-UHFFFAOYSA-N
MW527.59 g/mol
LogP8.38
Rot. Bonds6

About 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid

2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid (PubChem CID 10007114) has the molecular formula C27H20F3NO3S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid
PubChem CID10007114
Molecular FormulaC27H20F3NO3S2
Molecular Weight527.59 g/mol
Exact Mass527.08
IUPAC Name2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESCC(C)(Sc1ccc2c(CC(=O)O)csc2c1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3)oc12
InChIInChI=1S/C27H20F3NO3S2/c1-26(2,36-18-10-11-19-16(12-23(32)33)14-35-22(19)13-18)20-4-3-5-21-24(20)34-25(31-21)15-6-8-17(9-7-15)27(28,29)30/h3-11,13-14H,12H2,1-2H3,(H,32,33)
InChIKeyLSQKLOOMEITKBX-UHFFFAOYSA-N
XLogP8.38
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid (CID 10007114) is 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid is CC(C)(Sc1ccc2c(CC(=O)O)csc2c1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3)oc12.
What is the InChIKey of 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is LSQKLOOMEITKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO3S2/c1-26(2,36-18-10-11-19-16(12-23(32)33)14-35-22(19)13-18)20-4-3-5-21-24(20)34-25(31-21)15-6-8-17(9-7-15)27(28,29)30/h3-11,13-14H,12H2,1-2H3,(H,32,33).
What are the key properties of 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 527.59 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]propan-2-ylsulfanyl]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 10007114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).