3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C22H14ClN3O2S — CID 1132508

About 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 1132508) has the molecular formula C22H14ClN3O2S and a molecular weight of 419.89 g/mol. Its IUPAC name is 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 1132508
• Molecular Formula: C22H14ClN3O2S
• Molecular Weight: 419.89 g/mol
• Exact Mass: 419.05
• IUPAC Name: 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C22H14ClN3O2S/c1-12-8-9-13(22-26-20-16(28-22)6-4-10-24-20)11-15(12)25-21(27)19-18(23)14-5-2-3-7-17(14)29-19/h2-11H,1H3,(H,25,27)
• InChIKey: HDUIPZAMCYPUHG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.89
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 1132508) is 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is HDUIPZAMCYPUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O2S/c1-12-8-9-13(22-26-20-16(28-22)6-4-10-24-20)11-15(12)25-21(27)19-18(23)14-5-2-3-7-17(14)29-19/h2-11H,1H3,(H,25,27).

What are the key properties of 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 419.89 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1132508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).