4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile

C19H16N4OS — CID 3160912

IUPAC4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1ccc(C2CC(=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)cc1
InChIInChI=1S/C19H16N4OS/c1-9-3-5-11(6-4-9)12-7-14(24)22-19-15(12)16-17(25-19)10(2)13(8-20)18(21)23-16/h3-6,12H,7H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyUXPWDDKQIGUQRN-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.84
Rot. Bonds1

About 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile

4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (PubChem CID 3160912) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
PubChem CID3160912
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1ccc(C2CC(=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)cc1
InChIInChI=1S/C19H16N4OS/c1-9-3-5-11(6-4-9)12-7-14(24)22-19-15(12)16-17(25-19)10(2)13(8-20)18(21)23-16/h3-6,12H,7H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyUXPWDDKQIGUQRN-UHFFFAOYSA-N
XLogP3.84
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The IUPAC name of 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (CID 3160912) is 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.
What is the SMILES notation for 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The canonical SMILES for 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is Cc1ccc(C2CC(=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)cc1.
What is the InChIKey of 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The InChIKey is UXPWDDKQIGUQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-9-3-5-11(6-4-9)12-7-14(24)22-19-15(12)16-17(25-19)10(2)13(8-20)18(21)23-16/h3-6,12H,7H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-13-(4-methylphenyl)-11-oxo-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is sourced from PubChem (CID 3160912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).