2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid

C24H15F3N2O3S2 — CID 10368700

IUPAC2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(SCc3ccnc4oc(-c5ccc(C(F)(F)F)cc5)nc34)ccc12
InChIInChI=1S/C24H15F3N2O3S2/c25-24(26,27)16-3-1-13(2-4-16)22-29-21-14(7-8-28-23(21)32-22)11-33-17-5-6-18-15(9-20(30)31)12-34-19(18)10-17/h1-8,10,12H,9,11H2,(H,30,31)
InChIKeyVKLQRHCBISUJNY-UHFFFAOYSA-N
MW500.52 g/mol
LogP7.04
Rot. Bonds6

About 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid

2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid (PubChem CID 10368700) has the molecular formula C24H15F3N2O3S2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
PubChem CID10368700
Molecular FormulaC24H15F3N2O3S2
Molecular Weight500.52 g/mol
Exact Mass500.05
IUPAC Name2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)Cc1csc2cc(SCc3ccnc4oc(-c5ccc(C(F)(F)F)cc5)nc34)ccc12
InChIInChI=1S/C24H15F3N2O3S2/c25-24(26,27)16-3-1-13(2-4-16)22-29-21-14(7-8-28-23(21)32-22)11-33-17-5-6-18-15(9-20(30)31)12-34-19(18)10-17/h1-8,10,12H,9,11H2,(H,30,31)
InChIKeyVKLQRHCBISUJNY-UHFFFAOYSA-N
XLogP7.04
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid (CID 10368700) is 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid is O=C(O)Cc1csc2cc(SCc3ccnc4oc(-c5ccc(C(F)(F)F)cc5)nc34)ccc12.
What is the InChIKey of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
The InChIKey is VKLQRHCBISUJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3S2/c25-24(26,27)16-3-1-13(2-4-16)22-29-21-14(7-8-28-23(21)32-22)11-33-17-5-6-18-15(9-20(30)31)12-34-19(18)10-17/h1-8,10,12H,9,11H2,(H,30,31).
What are the key properties of 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid?
2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-7-yl]methylsulfanyl]-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 10368700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).