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

C25H24FN3O4S — CID 55352803

IUPAC3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(/C=N/n2cnc3sc(C)c(C)c3c2=O)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4S/c1-4-31-22-13-18(5-10-21(22)33-12-11-32-20-8-6-19(26)7-9-20)14-28-29-15-27-24-23(25(29)30)16(2)17(3)34-24/h5-10,13-15H,4,11-12H2,1-3H3/b28-14+
InChIKeyOGVCZHSKOOTHAO-CCVNUDIWSA-N
MW481.55 g/mol
LogP4.95
Rot. Bonds9

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

3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 55352803) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID55352803
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Name3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1cc(/C=N/n2cnc3sc(C)c(C)c3c2=O)ccc1OCCOc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4S/c1-4-31-22-13-18(5-10-21(22)33-12-11-32-20-8-6-19(26)7-9-20)14-28-29-15-27-24-23(25(29)30)16(2)17(3)34-24/h5-10,13-15H,4,11-12H2,1-3H3/b28-14+
InChIKeyOGVCZHSKOOTHAO-CCVNUDIWSA-N
XLogP4.95
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2286093
3-[(E)-(3-chlorophenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 42992186
(E)-1-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-(4-methylpiperazin-1-yl)methanimine
CID 16555784
5,6-dimethyl-3-[[4-(trifluoromethyl)phenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 2460288
5,6-dimethyl-3-[(E)-pyridin-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6863326
5,6-dimethyl-3-[(E)-(5-methylfuran-2-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-one
CID 6902781
(10E)-10-[(3-ethoxy-4-propoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102363
3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 42992182
1-[(Z)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-3-methylthiourea
CID 9071284
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 6871041
3-[(2-hydroxyphenyl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135770657
2-[2-ethoxy-4-[(Z)-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126015282

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 55352803) is 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCOc1cc(/C=N/n2cnc3sc(C)c(C)c3c2=O)ccc1OCCOc1ccc(F)cc1.
What is the InChIKey of 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is OGVCZHSKOOTHAO-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-4-31-22-13-18(5-10-21(22)33-12-11-32-20-8-6-19(26)7-9-20)14-28-29-15-27-24-23(25(29)30)16(2)17(3)34-24/h5-10,13-15H,4,11-12H2,1-3H3/b28-14+.
What are the key properties of 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 481.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55352803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).