(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C21H22N2O4S — CID 8814553

IUPAC(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cc(OC)c(OC)c(OC)c1)CC3
InChIInChI=1S/C21H22N2O4S/c1-5-14-11-15-20(28-14)22-19-13(6-7-23(19)21(15)24)8-12-9-16(25-2)18(27-4)17(10-12)26-3/h8-11H,5-7H2,1-4H3/b13-8+
InChIKeyCDGYAFQMXQYXHR-MDWZMJQESA-N
MW398.48 g/mol
LogP3.99
Rot. Bonds5

About (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 8814553) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID8814553
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cc(OC)c(OC)c(OC)c1)CC3
InChIInChI=1S/C21H22N2O4S/c1-5-14-11-15-20(28-14)22-19-13(6-7-23(19)21(15)24)8-12-9-16(25-2)18(27-4)17(10-12)26-3/h8-11H,5-7H2,1-4H3/b13-8+
InChIKeyCDGYAFQMXQYXHR-MDWZMJQESA-N
XLogP3.99
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-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

4-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 8814664
(10E)-10-benzylidene-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814536
(10E)-5-ethyl-10-[(4-ethylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814612
(10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814686
(10E)-5-ethyl-10-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8891263
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684755
(10E)-10-[(4-bromothiophen-2-yl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814670
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7076654
methyl 2-[(E)-(5-ethyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-10-ylidene)methyl]benzoate
CID 9033623
(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
(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 163214367
7-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54309252

Frequently Asked Questions

What is the IUPAC name of (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 8814553) is (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-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)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CCc1cc2c(=O)n3c(nc2s1)/C(=C/c1cc(OC)c(OC)c(OC)c1)CC3.
What is the InChIKey of (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is CDGYAFQMXQYXHR-MDWZMJQESA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-5-14-11-15-20(28-14)22-19-13(6-7-23(19)21(15)24)8-12-9-16(25-2)18(27-4)17(10-12)26-3/h8-11H,5-7H2,1-4H3/b13-8+.
What are the key properties of (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 398.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-5-ethyl-10-[(3,4,5-trimethoxyphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 8814553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).