2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate

C17H17N3O3S — CID 1426420

IUPAC2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate
SMILESCC(C)COC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C17H17N3O3S/c1-11(2)10-23-15(21)9-20-17(22)13-8-14(24-16(13)18-19-20)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3
InChIKeyAXHGMNFQJDXGEC-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.72
Rot. Bonds5

About 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate

2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate (PubChem CID 1426420) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate
PubChem CID1426420
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate
SMILESCC(C)COC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C17H17N3O3S/c1-11(2)10-23-15(21)9-20-17(22)13-8-14(24-16(13)18-19-20)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3
InChIKeyAXHGMNFQJDXGEC-UHFFFAOYSA-N
XLogP2.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate?
The IUPAC name of 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate (CID 1426420) is 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate.
What is the SMILES notation for 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate?
The canonical SMILES for 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate is CC(C)COC(=O)Cn1nnc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate?
The InChIKey is AXHGMNFQJDXGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11(2)10-23-15(21)9-20-17(22)13-8-14(24-16(13)18-19-20)12-6-4-3-5-7-12/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate?
2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate has a molecular weight of 343.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(4-oxo-6-phenylthieno[2,3-d]triazin-3-yl)acetate is sourced from PubChem (CID 1426420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).