(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

C23H26N2O3S — CID 27102363

IUPAC(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
SMILESCCCOc1ccc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OCC
InChIInChI=1S/C23H26N2O3S/c1-5-11-28-18-8-7-16(13-19(18)27-6-2)12-17-9-10-25-21(17)24-22-20(23(25)26)14(3)15(4)29-22/h7-8,12-13H,5-6,9-11H2,1-4H3/b17-12+
InChIKeyUWMZLTMCWMPJLF-SFQUDFHCSA-N
MW410.54 g/mol
LogP5.21
Rot. Bonds6

About (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

(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 (PubChem CID 27102363) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID27102363
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name(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
SMILESCCCOc1ccc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OCC
InChIInChI=1S/C23H26N2O3S/c1-5-11-28-18-8-7-16(13-19(18)27-6-2)12-17-9-10-25-21(17)24-22-20(23(25)26)14(3)15(4)29-22/h7-8,12-13H,5-6,9-11H2,1-4H3/b17-12+
InChIKeyUWMZLTMCWMPJLF-SFQUDFHCSA-N
XLogP5.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102347
(10Z)-10-[(3,4-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945477
10-[[4-(dimethylamino)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 71966996
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
(3E)-3-[(3-methoxy-4-propoxyphenyl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 27102422
(10Z)-10-[(2,6-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945483
(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102338
(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102372
(10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814729
(3E)-3-[(3-butoxy-4-methoxyphenyl)methylidene]-6-chloro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 8813530
3-[(E)-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 55352803
2-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3860158

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1ccc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OCC.
What is the InChIKey of (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?
The InChIKey is UWMZLTMCWMPJLF-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-5-11-28-18-8-7-16(13-19(18)27-6-2)12-17-9-10-25-21(17)24-22-20(23(25)26)14(3)15(4)29-22/h7-8,12-13H,5-6,9-11H2,1-4H3/b17-12+.
What are the key properties of (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?
(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 has a molecular weight of 410.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 27102363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).