13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one

C15H11N5OS2 — CID 46886140

IUPAC13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nc(=S)[nH]c(N)c43)c2=O)cc1
InChIInChI=1S/C15H11N5OS2/c1-7-2-4-8(5-3-7)20-6-17-10-9-12(16)18-15(22)19-13(9)23-11(10)14(20)21/h2-6H,1H3,(H3,16,18,19,22)
InChIKeyLJGGUEQZSZKWTD-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.94
Rot. Bonds1

About 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one

13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one (PubChem CID 46886140) has the molecular formula C15H11N5OS2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one.

Molecular Properties

Compound Name13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one
PubChem CID46886140
Molecular FormulaC15H11N5OS2
Molecular Weight341.42 g/mol
Exact Mass341.04
IUPAC Name13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one
SMILESCc1ccc(-n2cnc3c(sc4nc(=S)[nH]c(N)c43)c2=O)cc1
InChIInChI=1S/C15H11N5OS2/c1-7-2-4-8(5-3-7)20-6-17-10-9-12(16)18-15(22)19-13(9)23-11(10)14(20)21/h2-6H,1H3,(H3,16,18,19,22)
InChIKeyLJGGUEQZSZKWTD-UHFFFAOYSA-N
XLogP2.94
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one?
The IUPAC name of 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one (CID 46886140) is 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one.
What is the SMILES notation for 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one?
The canonical SMILES for 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one is Cc1ccc(-n2cnc3c(sc4nc(=S)[nH]c(N)c43)c2=O)cc1.
What is the InChIKey of 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one?
The InChIKey is LJGGUEQZSZKWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5OS2/c1-7-2-4-8(5-3-7)20-6-17-10-9-12(16)18-15(22)19-13(9)23-11(10)14(20)21/h2-6H,1H3,(H3,16,18,19,22).
What are the key properties of 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one?
13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one has a molecular weight of 341.42 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-5-(4-methylphenyl)-11-sulfanylidene-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9-tetraen-6-one is sourced from PubChem (CID 46886140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).