3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

C16H15N3O3S — CID 135729427

IUPAC3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cccc(/C=N/n2c(C)nc3sccc3c2=O)c1O
InChIInChI=1S/C16H15N3O3S/c1-3-22-13-6-4-5-11(14(13)20)9-17-19-10(2)18-15-12(16(19)21)7-8-23-15/h4-9,20H,3H2,1-2H3/b17-9+
InChIKeyLRNWMFHWUCBVQZ-RQZCQDPDSA-N
MW329.38 g/mol
LogP2.75
Rot. Bonds4

About 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135729427) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID135729427
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cccc(/C=N/n2c(C)nc3sccc3c2=O)c1O
InChIInChI=1S/C16H15N3O3S/c1-3-22-13-6-4-5-11(14(13)20)9-17-19-10(2)18-15-12(16(19)21)7-8-23-15/h4-9,20H,3H2,1-2H3/b17-9+
InChIKeyLRNWMFHWUCBVQZ-RQZCQDPDSA-N
XLogP2.75
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135452571
3-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 23352028
3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729444
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729419
2-methyl-3-[(Z)-quinoxalin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9296302
3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729425
3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729442
3-[(2-hydroxy-3-methylphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 936423
6-bromo-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137089995
3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729426
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 23351999
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one (CID 135729427) is 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is CCOc1cccc(/C=N/n2c(C)nc3sccc3c2=O)c1O.
What is the InChIKey of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LRNWMFHWUCBVQZ-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-3-22-13-6-4-5-11(14(13)20)9-17-19-10(2)18-15-12(16(19)21)7-8-23-15/h4-9,20H,3H2,1-2H3/b17-9+.
What are the key properties of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 329.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135729427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).