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

C21H12ClN3O2S — CID 1132506

IUPAC3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H12ClN3O2S/c22-17-14-7-1-2-9-16(14)28-18(17)20(26)24-13-6-3-5-12(11-13)21-25-19-15(27-21)8-4-10-23-19/h1-11H,(H,24,26)
InChIKeyCVZYBAOYASKAEB-UHFFFAOYSA-N
MW405.87 g/mol
LogP6.01
Rot. Bonds3

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

3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 1132506) has the molecular formula C21H12ClN3O2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID1132506
Molecular FormulaC21H12ClN3O2S
Molecular Weight405.87 g/mol
Exact Mass405.03
IUPAC Name3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H12ClN3O2S/c22-17-14-7-1-2-9-16(14)28-18(17)20(26)24-13-6-3-5-12(11-13)21-25-19-15(27-21)8-4-10-23-19/h1-11H,(H,24,26)
InChIKeyCVZYBAOYASKAEB-UHFFFAOYSA-N
XLogP6.01
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.87
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 1132506) is 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CVZYBAOYASKAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2S/c22-17-14-7-1-2-9-16(14)28-18(17)20(26)24-13-6-3-5-12(11-13)21-25-19-15(27-21)8-4-10-23-19/h1-11H,(H,24,26).
What are the key properties of 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 405.87 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1132506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).