8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C16H15N3O2S — CID 2237723

IUPAC8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIInChI=1S/C16H15N3O2S/c1-2-21-12-6-4-11(5-7-12)14-13(10-17)15(20)19-8-3-9-22-16(19)18-14/h4-7H,2-3,8-9H2,1H3
InChIKeyARFGRAMJYMBZTN-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.68
Rot. Bonds3

About 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 2237723) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID2237723
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIInChI=1S/C16H15N3O2S/c1-2-21-12-6-4-11(5-7-12)14-13(10-17)15(20)19-8-3-9-22-16(19)18-14/h4-7H,2-3,8-9H2,1H3
InChIKeyARFGRAMJYMBZTN-UHFFFAOYSA-N
XLogP2.68
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 2237723) is 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is CCOc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1.
What is the InChIKey of 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is ARFGRAMJYMBZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-21-12-6-4-11(5-7-12)14-13(10-17)15(20)19-8-3-9-22-16(19)18-14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxyphenyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 2237723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).