(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

C20H21N3OS — CID 8684755

IUPAC(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
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1ccc(N(C)C)cc1)CC3
InChIInChI=1S/C20H21N3OS/c1-4-16-12-17-19(25-16)21-18-14(9-10-23(18)20(17)24)11-13-5-7-15(8-6-13)22(2)3/h5-8,11-12H,4,9-10H2,1-3H3/b14-11+
InChIKeyIJYCEMUNYCRVPZ-SDNWHVSQSA-N
MW351.48 g/mol
LogP4.03
Rot. Bonds3

About (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

(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 (PubChem CID 8684755) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8684755
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(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
SMILESCCc1cc2c(=O)n3c(nc2s1)/C(=C/c1ccc(N(C)C)cc1)CC3
InChIInChI=1S/C20H21N3OS/c1-4-16-12-17-19(25-16)21-18-14(9-10-23(18)20(17)24)11-13-5-7-15(8-6-13)22(2)3/h5-8,11-12H,4,9-10H2,1-3H3/b14-11+
InChIKeyIJYCEMUNYCRVPZ-SDNWHVSQSA-N
XLogP4.03
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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-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-[(3-methylphenyl)methylidene]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8891263
(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
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
(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
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684760
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
(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54771019
(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
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
(10Z)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7514626

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1cc2c(=O)n3c(nc2s1)/C(=C/c1ccc(N(C)C)cc1)CC3.
What is the InChIKey of (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?
The InChIKey is IJYCEMUNYCRVPZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-4-16-12-17-19(25-16)21-18-14(9-10-23(18)20(17)24)11-13-5-7-15(8-6-13)22(2)3/h5-8,11-12H,4,9-10H2,1-3H3/b14-11+.
What are the key properties of (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?
(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 has a molecular weight of 351.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8684755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).