12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

C16H14N4O2S — CID 139222666

IUPAC12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESCc1ccc(C2C3=C(CSC3=O)Nc3nc(N)[nH]c(=O)c32)cc1
InChIInChI=1S/C16H14N4O2S/c1-7-2-4-8(5-3-7)10-11-9(6-23-15(11)22)18-13-12(10)14(21)20-16(17)19-13/h2-5,10H,6H2,1H3,(H4,17,18,19,20,21)
InChIKeyFFJPMMWRMIQKBW-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.75
Rot. Bonds1

About 12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione

12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (PubChem CID 139222666) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 12-amino-8-(4-methylphenyl)-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-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
PubChem CID139222666
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
SMILESCc1ccc(C2C3=C(CSC3=O)Nc3nc(N)[nH]c(=O)c32)cc1
InChIInChI=1S/C16H14N4O2S/c1-7-2-4-8(5-3-7)10-11-9(6-23-15(11)22)18-13-12(10)14(21)20-16(17)19-13/h2-5,10H,6H2,1H3,(H4,17,18,19,20,21)
InChIKeyFFJPMMWRMIQKBW-UHFFFAOYSA-N
XLogP1.75
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-amino-8-(4-methylphenyl)-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-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione (CID 139222666) is 12-amino-8-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione is Cc1ccc(C2C3=C(CSC3=O)Nc3nc(N)[nH]c(=O)c32)cc1.
What is the InChIKey of 12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
The InChIKey is FFJPMMWRMIQKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-7-2-4-8(5-3-7)10-11-9(6-23-15(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-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione?
12-amino-8-(4-methylphenyl)-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 326.38 g/mol, XLogP of 1.75, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-8-(4-methylphenyl)-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 139222666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).