3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide

C13H8ClFN2O2S — CID 790232

IUPAC3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)no1
InChIInChI=1S/C13H8ClFN2O2S/c1-6-4-10(17-19-6)16-13(18)12-11(14)8-3-2-7(15)5-9(8)20-12/h2-5H,1H3,(H,16,17,18)
InChIKeyVQCFQQNYPFFSKY-UHFFFAOYSA-N
MW310.74 g/mol
LogP4.24
Rot. Bonds2

About 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 790232) has the molecular formula C13H8ClFN2O2S and a molecular weight of 310.74 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID790232
Molecular FormulaC13H8ClFN2O2S
Molecular Weight310.74 g/mol
Exact Mass310.00
IUPAC Name3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)no1
InChIInChI=1S/C13H8ClFN2O2S/c1-6-4-10(17-19-6)16-13(18)12-11(14)8-3-2-7(15)5-9(8)20-12/h2-5H,1H3,(H,16,17,18)
InChIKeyVQCFQQNYPFFSKY-UHFFFAOYSA-N
XLogP4.24
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide (CID 790232) is 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)c2sc3cc(F)ccc3c2Cl)no1.
What is the InChIKey of 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is VQCFQQNYPFFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2O2S/c1-6-4-10(17-19-6)16-13(18)12-11(14)8-3-2-7(15)5-9(8)20-12/h2-5H,1H3,(H,16,17,18).
What are the key properties of 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 310.74 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 790232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).