3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide

C12H6Cl2N2O2S — CID 5074180

IUPAC3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccon1)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C12H6Cl2N2O2S/c13-6-2-1-3-7-9(6)10(14)11(19-7)12(17)15-8-4-5-18-16-8/h1-5H,(H,15,16,17)
InChIKeyTZJLUVSYEHIKAJ-UHFFFAOYSA-N
MW313.17 g/mol
LogP4.45
Rot. Bonds2

About 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide

3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 5074180) has the molecular formula C12H6Cl2N2O2S and a molecular weight of 313.17 g/mol. Its IUPAC name is 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID5074180
Molecular FormulaC12H6Cl2N2O2S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccon1)c1sc2cccc(Cl)c2c1Cl
InChIInChI=1S/C12H6Cl2N2O2S/c13-6-2-1-3-7-9(6)10(14)11(19-7)12(17)15-8-4-5-18-16-8/h1-5H,(H,15,16,17)
InChIKeyTZJLUVSYEHIKAJ-UHFFFAOYSA-N
XLogP4.45
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide (CID 5074180) is 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1ccon1)c1sc2cccc(Cl)c2c1Cl.
What is the InChIKey of 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is TZJLUVSYEHIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O2S/c13-6-2-1-3-7-9(6)10(14)11(19-7)12(17)15-8-4-5-18-16-8/h1-5H,(H,15,16,17).
What are the key properties of 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 313.17 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(1,2-oxazol-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5074180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).