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

C26H18F3NO3S2 — CID 10029424

IUPAC2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESCC(Sc1ccc2c(CC(=O)O)csc2c1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3)oc12
InChIInChI=1S/C26H18F3NO3S2/c1-14(35-18-9-10-20-16(11-23(31)32)13-34-22(20)12-18)19-3-2-4-21-24(19)33-25(30-21)15-5-7-17(8-6-15)26(27,28)29/h2-10,12-14H,11H2,1H3,(H,31,32)
InChIKeyUGZYKLDMQYNYNH-UHFFFAOYSA-N
MW513.56 g/mol
LogP8.21
Rot. Bonds6

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

2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid (PubChem CID 10029424) has the molecular formula C26H18F3NO3S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid
PubChem CID10029424
Molecular FormulaC26H18F3NO3S2
Molecular Weight513.56 g/mol
Exact Mass513.07
IUPAC Name2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESCC(Sc1ccc2c(CC(=O)O)csc2c1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3)oc12
InChIInChI=1S/C26H18F3NO3S2/c1-14(35-18-9-10-20-16(11-23(31)32)13-34-22(20)12-18)19-3-2-4-21-24(19)33-25(30-21)15-5-7-17(8-6-15)26(27,28)29/h2-10,12-14H,11H2,1H3,(H,31,32)
InChIKeyUGZYKLDMQYNYNH-UHFFFAOYSA-N
XLogP8.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid (CID 10029424) is 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid is CC(Sc1ccc2c(CC(=O)O)csc2c1)c1cccc2nc(-c3ccc(C(F)(F)F)cc3)oc12.
What is the InChIKey of 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is UGZYKLDMQYNYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO3S2/c1-14(35-18-9-10-20-16(11-23(31)32)13-34-22(20)12-18)19-3-2-4-21-24(19)33-25(30-21)15-5-7-17(8-6-15)26(27,28)29/h2-10,12-14H,11H2,1H3,(H,31,32).
What are the key properties of 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 513.56 g/mol, XLogP of 8.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]ethylsulfanyl]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 10029424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).