3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one

C14H11N3O2S — CID 1426423

IUPAC3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one
SMILESCC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C14H11N3O2S/c1-9(18)8-17-14(19)11-7-12(20-13(11)15-16-17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyZXUQSUHMKSHEMI-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.11
Rot. Bonds3

About 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one

3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one (PubChem CID 1426423) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one.

Molecular Properties

Compound Name3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one
PubChem CID1426423
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one
SMILESCC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C14H11N3O2S/c1-9(18)8-17-14(19)11-7-12(20-13(11)15-16-17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyZXUQSUHMKSHEMI-UHFFFAOYSA-N
XLogP2.11
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one?
The IUPAC name of 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one (CID 1426423) is 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one.
What is the SMILES notation for 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one?
The canonical SMILES for 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one is CC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one?
The InChIKey is ZXUQSUHMKSHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-9(18)8-17-14(19)11-7-12(20-13(11)15-16-17)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one?
3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one has a molecular weight of 285.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)-6-phenylthieno[2,3-d]triazin-4-one is sourced from PubChem (CID 1426423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).