7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine

C24H17F3N2OS2 — CID 142923098

IUPAC7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCCc1csc2cc(SCc3ccnc4oc(-c5ccc(C(F)(F)F)cc5)nc34)ccc12
InChIInChI=1S/C24H17F3N2OS2/c1-2-14-12-32-20-11-18(7-8-19(14)20)31-13-16-9-10-28-23-21(16)29-22(30-23)15-3-5-17(6-4-15)24(25,26)27/h3-12H,2,13H2,1H3
InChIKeyLWFWFRNBXNRPQA-UHFFFAOYSA-N
MW470.54 g/mol
LogP7.98
Rot. Bonds5

About 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine

7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 142923098) has the molecular formula C24H17F3N2OS2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
PubChem CID142923098
Molecular FormulaC24H17F3N2OS2
Molecular Weight470.54 g/mol
Exact Mass470.07
IUPAC Name7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCCc1csc2cc(SCc3ccnc4oc(-c5ccc(C(F)(F)F)cc5)nc34)ccc12
InChIInChI=1S/C24H17F3N2OS2/c1-2-14-12-32-20-11-18(7-8-19(14)20)31-13-16-9-10-28-23-21(16)29-22(30-23)15-3-5-17(6-4-15)24(25,26)27/h3-12H,2,13H2,1H3
InChIKeyLWFWFRNBXNRPQA-UHFFFAOYSA-N
XLogP7.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (CID 142923098) is 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is CCc1csc2cc(SCc3ccnc4oc(-c5ccc(C(F)(F)F)cc5)nc34)ccc12.
What is the InChIKey of 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is LWFWFRNBXNRPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2OS2/c1-2-14-12-32-20-11-18(7-8-19(14)20)31-13-16-9-10-28-23-21(16)29-22(30-23)15-3-5-17(6-4-15)24(25,26)27/h3-12H,2,13H2,1H3.
What are the key properties of 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 470.54 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethyl-1-benzothiophen-6-yl)sulfanylmethyl]-2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 142923098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).