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

C18H19N3O3S — CID 6872329

IUPAC3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)cc1OC
InChIInChI=1S/C18H19N3O3S/c1-10-11(2)25-17-16(10)18(22)21(12(3)20-17)19-9-13-6-7-14(23-4)15(8-13)24-5/h6-9H,1-5H3/b19-9+
InChIKeyCFUJKFQVNRVLPX-DJKKODMXSA-N
MW357.44 g/mol
LogP3.28
Rot. Bonds4

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

3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 6872329) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID6872329
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)cc1OC
InChIInChI=1S/C18H19N3O3S/c1-10-11(2)25-17-16(10)18(22)21(12(3)20-17)19-9-13-6-7-14(23-4)15(8-13)24-5/h6-9H,1-5H3/b19-9+
InChIKeyCFUJKFQVNRVLPX-DJKKODMXSA-N
XLogP3.28
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 631160
5-(thiophen-2-yl)-3-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}thieno[2,3-d]pyrimidin-4(3H)-one
CID 6859684
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
CID 16017749
2-(3-iodo-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125742367
5-(3-Iodo-4,5-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 125999179
3-[(3-ethoxy-4-hydroxybenzylidene)amino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 135425459
ethyl 3-{[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]amino}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 135470860
11-Acetyl-5-(3-iodo-4,5-dimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 162647655
5-(3-Iodo-4,5-dimethoxyphenyl)-11-prop-2-enoyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 162658069
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2106368
2-(4-methoxyphenyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 1116711

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 6872329) is 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is COc1ccc(/C=N/n2c(C)nc3sc(C)c(C)c3c2=O)cc1OC.
What is the InChIKey of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CFUJKFQVNRVLPX-DJKKODMXSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-10-11(2)25-17-16(10)18(22)21(12(3)20-17)19-9-13-6-7-14(23-4)15(8-13)24-5/h6-9H,1-5H3/b19-9+.
What are the key properties of 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 357.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6872329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).