N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide

C16H14ClFN2O2S — CID 25236451

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2sc3cccc(F)c3c2Cl)no1
InChIInChI=1S/C16H14ClFN2O2S/c1-16(2,3)10-7-11(20-22-10)19-15(21)14-13(17)12-8(18)5-4-6-9(12)23-14/h4-7H,1-3H3,(H,19,20,21)
InChIKeyYLFPYOJVBMEQJC-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.23
Rot. Bonds2

About N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 25236451) has the molecular formula C16H14ClFN2O2S and a molecular weight of 352.82 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID25236451
Molecular FormulaC16H14ClFN2O2S
Molecular Weight352.82 g/mol
Exact Mass352.04
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2sc3cccc(F)c3c2Cl)no1
InChIInChI=1S/C16H14ClFN2O2S/c1-16(2,3)10-7-11(20-22-10)19-15(21)14-13(17)12-8(18)5-4-6-9(12)23-14/h4-7H,1-3H3,(H,19,20,21)
InChIKeyYLFPYOJVBMEQJC-UHFFFAOYSA-N
XLogP5.23
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide (CID 25236451) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide is CC(C)(C)c1cc(NC(=O)c2sc3cccc(F)c3c2Cl)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is YLFPYOJVBMEQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O2S/c1-16(2,3)10-7-11(20-22-10)19-15(21)14-13(17)12-8(18)5-4-6-9(12)23-14/h4-7H,1-3H3,(H,19,20,21).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 352.82 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25236451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).