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

C18H14N4OS — CID 3160911

IUPAC4-amino-6-methyl-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1
InChIInChI=1S/C18H14N4OS/c1-9-12(8-19)17(20)22-15-14-11(10-5-3-2-4-6-10)7-13(23)21-18(14)24-16(9)15/h2-6,11H,7H2,1H3,(H2,20,22)(H,21,23)
InChIKeySVSTYSYPFVAERR-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.53
Rot. Bonds1

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

4-amino-6-methyl-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (PubChem CID 3160911) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-amino-6-methyl-11-oxo-13-phenyl-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-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
PubChem CID3160911
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-amino-6-methyl-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1
InChIInChI=1S/C18H14N4OS/c1-9-12(8-19)17(20)22-15-14-11(10-5-3-2-4-6-10)7-13(23)21-18(14)24-16(9)15/h2-6,11H,7H2,1H3,(H2,20,22)(H,21,23)
InChIKeySVSTYSYPFVAERR-UHFFFAOYSA-N
XLogP3.53
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-methyl-11-oxo-13-phenyl-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-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (CID 3160911) is 4-amino-6-methyl-11-oxo-13-phenyl-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-11-oxo-13-phenyl-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-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is Cc1c(C#N)c(N)nc2c3c(sc12)NC(=O)CC3c1ccccc1.
What is the InChIKey of 4-amino-6-methyl-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The InChIKey is SVSTYSYPFVAERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-9-12(8-19)17(20)22-15-14-11(10-5-3-2-4-6-10)7-13(23)21-18(14)24-16(9)15/h2-6,11H,7H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of 4-amino-6-methyl-11-oxo-13-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
4-amino-6-methyl-11-oxo-13-phenyl-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 334.40 g/mol, XLogP of 3.53, 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-11-oxo-13-phenyl-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 3160911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).