7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid

C18H9Cl2F3N2O3S — CID 166155920

IUPAC7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid
SMILESO=C(O)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2sccc12
InChIInChI=1S/C18H9Cl2F3N2O3S/c19-9-3-8(4-10(20)5-9)17(18(21,22)23)6-13(25-28-17)14-15-11(1-2-29-15)12(7-24-14)16(26)27/h1-5,7H,6H2,(H,26,27)
InChIKeyAZBLYNXPWFFBAQ-UHFFFAOYSA-N
MW461.25 g/mol
LogP5.88
Rot. Bonds3

About 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid

7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid (PubChem CID 166155920) has the molecular formula C18H9Cl2F3N2O3S and a molecular weight of 461.25 g/mol. Its IUPAC name is 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid
PubChem CID166155920
Molecular FormulaC18H9Cl2F3N2O3S
Molecular Weight461.25 g/mol
Exact Mass459.97
IUPAC Name7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid
SMILESO=C(O)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2sccc12
InChIInChI=1S/C18H9Cl2F3N2O3S/c19-9-3-8(4-10(20)5-9)17(18(21,22)23)6-13(25-28-17)14-15-11(1-2-29-15)12(7-24-14)16(26)27/h1-5,7H,6H2,(H,26,27)
InChIKeyAZBLYNXPWFFBAQ-UHFFFAOYSA-N
XLogP5.88
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.25
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid?
The IUPAC name of 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid (CID 166155920) is 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid?
The canonical SMILES for 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid is O=C(O)c1cnc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2sccc12.
What is the InChIKey of 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid?
The InChIKey is AZBLYNXPWFFBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N2O3S/c19-9-3-8(4-10(20)5-9)17(18(21,22)23)6-13(25-28-17)14-15-11(1-2-29-15)12(7-24-14)16(26)27/h1-5,7H,6H2,(H,26,27).
What are the key properties of 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid?
7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid has a molecular weight of 461.25 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]thieno[2,3-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 166155920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).