3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C18H19N3O3S — CID 135425459

IUPAC3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)ccc1O
InChIInChI=1S/C18H19N3O3S/c1-5-24-15-8-13(6-7-14(15)22)9-19-21-12(4)20-17-16(18(21)23)10(2)11(3)25-17/h6-9,22H,5H2,1-4H3/b19-9+
InChIKeyMTMBBEZFVVFERB-DJKKODMXSA-N
MW357.44 g/mol
LogP3.37
Rot. Bonds4

About 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 135425459) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID135425459
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)ccc1O
InChIInChI=1S/C18H19N3O3S/c1-5-24-15-8-13(6-7-14(15)22)9-19-21-12(4)20-17-16(18(21)23)10(2)11(3)25-17/h6-9,22H,5H2,1-4H3/b19-9+
InChIKeyMTMBBEZFVVFERB-DJKKODMXSA-N
XLogP3.37
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxybenzylidene)amino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6874813
ethyl 3-{[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]amino}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 135470860
3-[(3,4-dimethoxybenzylidene)amino]-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one
CID 6859550
3-[(3,4-dimethoxybenzylidene)amino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 6872329
3-[(4-hydroxybenzylidene)amino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 135473388
Ethyl 5-(3-hydroxy-4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 162667665
2-(3,4-dimethoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868003
2-(4-hydroxy-3-methoxy-phenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 136120382
Cambridge id 5952499
CID 2878359
(E)-ethyl 3-(((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methylene)amino)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 9627527
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 135557920
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 135781398

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 135425459) is 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is CCOc1cc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)ccc1O.
What is the InChIKey of 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is MTMBBEZFVVFERB-DJKKODMXSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-5-24-15-8-13(6-7-14(15)22)9-19-21-12(4)20-17-16(18(21)23)10(2)11(3)25-17/h6-9,22H,5H2,1-4H3/b19-9+.
What are the key properties of 3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 357.44 g/mol, XLogP of 3.37, 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-4-hydroxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135425459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).