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

C17H17N3O3S — CID 42992182

IUPAC3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(/C=N/n2cnc3sc(C)c(C)c3c2=O)c1OC
InChIInChI=1S/C17H17N3O3S/c1-10-11(2)24-16-14(10)17(21)20(9-18-16)19-8-12-6-5-7-13(22-3)15(12)23-4/h5-9H,1-4H3/b19-8+
InChIKeyDOBGCUSHCZDIJN-UFWORHAWSA-N
MW343.41 g/mol
LogP2.97
Rot. Bonds4

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

3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 42992182) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID42992182
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1cccc(/C=N/n2cnc3sc(C)c(C)c3c2=O)c1OC
InChIInChI=1S/C17H17N3O3S/c1-10-11(2)24-16-14(10)17(21)20(9-18-16)19-8-12-6-5-7-13(22-3)15(12)23-4/h5-9H,1-4H3/b19-8+
InChIKeyDOBGCUSHCZDIJN-UFWORHAWSA-N
XLogP2.97
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.97
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-[(2-hydroxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135770657
3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 42992186
5,6-dimethyl-3-[(E)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6863326
3-[(Z)-furan-2-ylmethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 5450773
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 6218691
5,6-dimethyl-3-[(E)-(5-methylfuran-2-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902781
ethyl 5-methyl-4-oxo-3-[(Z)-quinolin-5-ylmethylideneamino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 6153025
3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55352803
3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135591109
5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 55352870
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6867165
2-[[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 3785592

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 42992182) is 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is COc1cccc(/C=N/n2cnc3sc(C)c(C)c3c2=O)c1OC.
What is the InChIKey of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is DOBGCUSHCZDIJN-UFWORHAWSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-11(2)24-16-14(10)17(21)20(9-18-16)19-8-12-6-5-7-13(22-3)15(12)23-4/h5-9H,1-4H3/b19-8+.
What are the key properties of 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 343.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42992182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).