3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione

C27H34N2O6S — CID 3824973

IUPAC3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
SMILESCOc1cc(C=C2NC(=S)C3Cc4c(OC)c(C)c(OC)c(OC)c4C2N3C)c(OC)c(C)c1OC
InChIInChI=1S/C27H34N2O6S/c1-13-22(31-5)15(11-19(30-4)24(13)33-7)10-17-21-20-16(12-18(29(21)3)27(36)28-17)23(32-6)14(2)25(34-8)26(20)35-9/h10-11,18,21H,12H2,1-9H3,(H,28,36)
InChIKeyVPEFRPWQRUAKGB-UHFFFAOYSA-N
MW514.64 g/mol
LogP4.22
Rot. Bonds7

About 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione

3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione (PubChem CID 3824973) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione.

Molecular Properties

Compound Name3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
PubChem CID3824973
Molecular FormulaC27H34N2O6S
Molecular Weight514.64 g/mol
Exact Mass514.21
IUPAC Name3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione
SMILESCOc1cc(C=C2NC(=S)C3Cc4c(OC)c(C)c(OC)c(OC)c4C2N3C)c(OC)c(C)c1OC
InChIInChI=1S/C27H34N2O6S/c1-13-22(31-5)15(11-19(30-4)24(13)33-7)10-17-21-20-16(12-18(29(21)3)27(36)28-17)23(32-6)14(2)25(34-8)26(20)35-9/h10-11,18,21H,12H2,1-9H3,(H,28,36)
InChIKeyVPEFRPWQRUAKGB-UHFFFAOYSA-N
XLogP4.22
TPSA70.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione?
The IUPAC name of 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione (CID 3824973) is 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione.
What is the SMILES notation for 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione?
The canonical SMILES for 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione is COc1cc(C=C2NC(=S)C3Cc4c(OC)c(C)c(OC)c(OC)c4C2N3C)c(OC)c(C)c1OC.
What is the InChIKey of 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione?
The InChIKey is VPEFRPWQRUAKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-13-22(31-5)15(11-19(30-4)24(13)33-7)10-17-21-20-16(12-18(29(21)3)27(36)28-17)23(32-6)14(2)25(34-8)26(20)35-9/h10-11,18,21H,12H2,1-9H3,(H,28,36).
What are the key properties of 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione?
3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione has a molecular weight of 514.64 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trimethoxy-5,13-dimethyl-12-[(2,4,5-trimethoxy-3-methylphenyl)methylidene]-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-thione is sourced from PubChem (CID 3824973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).