6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one

C16H16ClN3O2S — CID 46948238

IUPAC6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCOCCNc1nc2cc(-c3cccc(Cl)c3)sc2c(=O)n1C
InChIInChI=1S/C16H16ClN3O2S/c1-20-15(21)14-12(19-16(20)18-6-7-22-2)9-13(23-14)10-4-3-5-11(17)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)
InChIKeyVLIWCDWKFZZTOF-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.37
Rot. Bonds5

About 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one

6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one (PubChem CID 46948238) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one
PubChem CID46948238
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one
SMILESCOCCNc1nc2cc(-c3cccc(Cl)c3)sc2c(=O)n1C
InChIInChI=1S/C16H16ClN3O2S/c1-20-15(21)14-12(19-16(20)18-6-7-22-2)9-13(23-14)10-4-3-5-11(17)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,18,19)
InChIKeyVLIWCDWKFZZTOF-UHFFFAOYSA-N
XLogP3.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one (CID 46948238) is 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one is COCCNc1nc2cc(-c3cccc(Cl)c3)sc2c(=O)n1C.
What is the InChIKey of 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one?
The InChIKey is VLIWCDWKFZZTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-20-15(21)14-12(19-16(20)18-6-7-22-2)9-13(23-14)10-4-3-5-11(17)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one?
6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one has a molecular weight of 349.84 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2-(2-methoxyethylamino)-3-methylthieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46948238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).