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

C25H16F3NO3S2 — CID 10345844

IUPAC2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(SCc3cccc4nc(-c5ccc(C(F)(F)F)cc5)oc34)ccc12
InChIInChI=1S/C25H16F3NO3S2/c26-25(27,28)17-6-4-14(5-7-17)24-29-20-3-1-2-15(23(20)32-24)12-33-18-8-9-19-16(10-22(30)31)13-34-21(19)11-18/h1-9,11,13H,10,12H2,(H,30,31)
InChIKeyYRPVQSBCVXRPHY-UHFFFAOYSA-N
MW499.54 g/mol
LogP7.65
Rot. Bonds6

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

2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid (PubChem CID 10345844) has the molecular formula C25H16F3NO3S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
PubChem CID10345844
Molecular FormulaC25H16F3NO3S2
Molecular Weight499.54 g/mol
Exact Mass499.05
IUPAC Name2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(SCc3cccc4nc(-c5ccc(C(F)(F)F)cc5)oc34)ccc12
InChIInChI=1S/C25H16F3NO3S2/c26-25(27,28)17-6-4-14(5-7-17)24-29-20-3-1-2-15(23(20)32-24)12-33-18-8-9-19-16(10-22(30)31)13-34-21(19)11-18/h1-9,11,13H,10,12H2,(H,30,31)
InChIKeyYRPVQSBCVXRPHY-UHFFFAOYSA-N
XLogP7.65
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid (CID 10345844) is 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2cc(SCc3cccc4nc(-c5ccc(C(F)(F)F)cc5)oc34)ccc12.
What is the InChIKey of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is YRPVQSBCVXRPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO3S2/c26-25(27,28)17-6-4-14(5-7-17)24-29-20-3-1-2-15(23(20)32-24)12-33-18-8-9-19-16(10-22(30)31)13-34-21(19)11-18/h1-9,11,13H,10,12H2,(H,30,31).
What are the key properties of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 499.54 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 10345844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).