12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

C16H14N4O3S — CID 139222679

IUPAC12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESCOc1cccc(C2C3=C(CSC3=O)Nc3nc(N)[nH]c(=O)c32)c1
InChIInChI=1S/C16H14N4O3S/c1-23-8-4-2-3-7(5-8)10-11-9(6-24-15(11)22)18-13-12(10)14(21)20-16(17)19-13/h2-5,10H,6H2,1H3,(H4,17,18,19,20,21)
InChIKeyAXAYXEZWZOALOT-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.45
Rot. Bonds2

About 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (PubChem CID 139222679) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione.

Molecular Properties

Compound Name12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
PubChem CID139222679
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESCOc1cccc(C2C3=C(CSC3=O)Nc3nc(N)[nH]c(=O)c32)c1
InChIInChI=1S/C16H14N4O3S/c1-23-8-4-2-3-7(5-8)10-11-9(6-24-15(11)22)18-13-12(10)14(21)20-16(17)19-13/h2-5,10H,6H2,1H3,(H4,17,18,19,20,21)
InChIKeyAXAYXEZWZOALOT-UHFFFAOYSA-N
XLogP1.45
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The IUPAC name of 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (CID 139222679) is 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione.
What is the SMILES notation for 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The canonical SMILES for 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione is COc1cccc(C2C3=C(CSC3=O)Nc3nc(N)[nH]c(=O)c32)c1.
What is the InChIKey of 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The InChIKey is AXAYXEZWZOALOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-8-4-2-3-7(5-8)10-11-9(6-24-15(11)22)18-13-12(10)14(21)20-16(17)19-13/h2-5,10H,6H2,1H3,(H4,17,18,19,20,21).
What are the key properties of 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione has a molecular weight of 342.38 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-8-(3-methoxyphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione is sourced from PubChem (CID 139222679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).