ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C19H19N3O5S — CID 135691027

IUPACethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C
InChIInChI=1S/C19H19N3O5S/c1-5-27-19(25)16-10(2)15-17(28-16)21-11(3)22(18(15)24)20-9-12-6-7-13(23)14(8-12)26-4/h6-9,23H,5H2,1-4H3/b20-9+
InChIKeyYZCCQCJYGCYNOE-AWQFTUOYSA-N
MW401.44 g/mol
LogP2.85
Rot. Bonds5

About ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135691027) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID135691027
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nameethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)n(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C
InChIInChI=1S/C19H19N3O5S/c1-5-27-19(25)16-10(2)15-17(28-16)21-11(3)22(18(15)24)20-9-12-6-7-13(23)14(8-12)26-4/h6-9,23H,5H2,1-4H3/b20-9+
InChIKeyYZCCQCJYGCYNOE-AWQFTUOYSA-N
XLogP2.85
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylthieno[2,3-d]pyrimidin-4-one
CID 135729419
ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555304
1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,6-dimethylpyridin-2-one
CID 909670
8-chloro-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methyl-5H-pyrimido[5,4-b]indol-4-one
CID 135549956
ethyl 2-[(Z)-1-chloro-2-(3,4,5-trimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555303
ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 167761951
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135913121
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 135770164
ethyl 3-[[4-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 3654800
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinazolin-4-one
CID 137283573
[2-ethoxy-4-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126137147

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 135691027) is ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)n(/N=C/c3ccc(O)c(OC)c3)c(=O)c2c1C.
What is the InChIKey of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is YZCCQCJYGCYNOE-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-5-27-19(25)16-10(2)15-17(28-16)21-11(3)22(18(15)24)20-9-12-6-7-13(23)14(8-12)26-4/h6-9,23H,5H2,1-4H3/b20-9+.
What are the key properties of ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).