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

C15H11N3O2S — CID 115911994

IUPAC5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESNc1cccc2oc(Cn3ccc4sccc4c3=O)nc12
InChIInChI=1S/C15H11N3O2S/c16-10-2-1-3-11-14(10)17-13(20-11)8-18-6-4-12-9(15(18)19)5-7-21-12/h1-7H,8,16H2
InChIKeyGAPQHSAHBQFILZ-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.83
Rot. Bonds2

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

5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one (PubChem CID 115911994) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
PubChem CID115911994
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one
SMILESNc1cccc2oc(Cn3ccc4sccc4c3=O)nc12
InChIInChI=1S/C15H11N3O2S/c16-10-2-1-3-11-14(10)17-13(20-11)8-18-6-4-12-9(15(18)19)5-7-21-12/h1-7H,8,16H2
InChIKeyGAPQHSAHBQFILZ-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
The IUPAC name of 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one (CID 115911994) is 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one is Nc1cccc2oc(Cn3ccc4sccc4c3=O)nc12.
What is the InChIKey of 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
The InChIKey is GAPQHSAHBQFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-10-2-1-3-11-14(10)17-13(20-11)8-18-6-4-12-9(15(18)19)5-7-21-12/h1-7H,8,16H2.
What are the key properties of 5-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one?
5-[(4-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-[(4-amino-1,3-benzoxazol-2-yl)methyl]thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 115911994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).