5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one

C15H11N3O2S — CID 115912009

IUPAC5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESNc1ccc2nc(Cn3ccc4sccc4c3=O)oc2c1
InChIInChI=1S/C15H11N3O2S/c16-9-1-2-11-12(7-9)20-14(17-11)8-18-5-3-13-10(15(18)19)4-6-21-13/h1-7H,8,16H2
InChIKeyYMHHVIRDIVXWNF-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.83
Rot. Bonds2

About 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one

5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one (PubChem CID 115912009) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
PubChem CID115912009
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESNc1ccc2nc(Cn3ccc4sccc4c3=O)oc2c1
InChIInChI=1S/C15H11N3O2S/c16-9-1-2-11-12(7-9)20-14(17-11)8-18-5-3-13-10(15(18)19)4-6-21-13/h1-7H,8,16H2
InChIKeyYMHHVIRDIVXWNF-UHFFFAOYSA-N
XLogP2.83
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 86785416
5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115911994
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 103985821
5-[(4-amino-2-fluorophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 112556954
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115886573
3-[(6-amino-1,3-benzoxazol-2-yl)methyl]imidazolidine-2,4-dione
CID 79995104
5-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 103985492
3-methyl-5-[(4-oxothieno[3,2-c]pyridin-5-yl)methyl]furan-2-carboxylic acid
CID 115912019
1-[(5-amino-1,3-benzoxazol-2-yl)methyl]pyrimidine-2,4-dione
CID 79964658
5-ethylthieno[3,2-c]pyridin-4-one
CID 115886528
5-[(2-amino-6-bromophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 112556948
5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
CID 115886597

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one (CID 115912009) is 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one is Nc1ccc2nc(Cn3ccc4sccc4c3=O)oc2c1.
What is the InChIKey of 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is YMHHVIRDIVXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-9-1-2-11-12(7-9)20-14(17-11)8-18-5-3-13-10(15(18)19)4-6-21-13/h1-7H,8,16H2.
What are the key properties of 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one has a molecular weight of 297.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 115912009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).