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

C13H9ClN2O2S — CID 1080681

IUPAC3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3ccccc3c2Cl)no1
InChIInChI=1S/C13H9ClN2O2S/c1-7-6-10(16-18-7)15-13(17)12-11(14)8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,15,16,17)
InChIKeyPAOOPGXEPSTFDF-UHFFFAOYSA-N
MW292.75 g/mol
LogP4.10
Rot. Bonds2

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

3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 1080681) has the molecular formula C13H9ClN2O2S and a molecular weight of 292.75 g/mol. Its IUPAC name is 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID1080681
Molecular FormulaC13H9ClN2O2S
Molecular Weight292.75 g/mol
Exact Mass292.01
IUPAC Name3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2sc3ccccc3c2Cl)no1
InChIInChI=1S/C13H9ClN2O2S/c1-7-6-10(16-18-7)15-13(17)12-11(14)8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,15,16,17)
InChIKeyPAOOPGXEPSTFDF-UHFFFAOYSA-N
XLogP4.10
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide (CID 1080681) is 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide is Cc1cc(NC(=O)c2sc3ccccc3c2Cl)no1.
What is the InChIKey of 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is PAOOPGXEPSTFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S/c1-7-6-10(16-18-7)15-13(17)12-11(14)8-4-2-3-5-9(8)19-12/h2-6H,1H3,(H,15,16,17).
What are the key properties of 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 292.75 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-methyl-1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1080681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).