3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one

C19H15N3O4S — CID 135800382

IUPAC3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cccc(/C=N/n2cnc3scc(-c4ccco4)c3c2=O)c1O
InChIInChI=1S/C19H15N3O4S/c1-2-25-15-6-3-5-12(17(15)23)9-21-22-11-20-18-16(19(22)24)13(10-27-18)14-7-4-8-26-14/h3-11,23H,2H2,1H3/b21-9+
InChIKeyJVAXIAPXHXSRLL-ZVBGSRNCSA-N
MW381.41 g/mol
LogP3.70
Rot. Bonds5

About 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one

3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 135800382) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
PubChem CID135800382
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cccc(/C=N/n2cnc3scc(-c4ccco4)c3c2=O)c1O
InChIInChI=1S/C19H15N3O4S/c1-2-25-15-6-3-5-12(17(15)23)9-21-22-11-20-18-16(19(22)24)13(10-27-18)14-7-4-8-26-14/h3-11,23H,2H2,1H3/b21-9+
InChIKeyJVAXIAPXHXSRLL-ZVBGSRNCSA-N
XLogP3.70
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-(furan-2-yl)-3-[(Z)-pyridin-4-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 9298745
3-[(Z)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 9298948
3-[(Z)-[(3S)-3,7-dimethyloct-6-enylidene]amino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 9299038
3-[4-[(Z)-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]iminomethyl]-N-methylanilino]propanenitrile
CID 9042810
5-phenyl-3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 135676172
3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 3626453
3-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2,2-dimethylpropanoic acid
CID 28898290
2-ethoxy-6-[(E)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135771183
2-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]ethanethioamide
CID 39159325
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729427
4-[5-(furan-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28897471
5-(4-chlorophenyl)-3-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6893470

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one (CID 135800382) is 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one is CCOc1cccc(/C=N/n2cnc3scc(-c4ccco4)c3c2=O)c1O.
What is the InChIKey of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JVAXIAPXHXSRLL-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-2-25-15-6-3-5-12(17(15)23)9-21-22-11-20-18-16(19(22)24)13(10-27-18)14-7-4-8-26-14/h3-11,23H,2H2,1H3/b21-9+.
What are the key properties of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one?
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 381.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(furan-2-yl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135800382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).