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

C19H17N4OS+ — CID 7476921

IUPAC(13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1ccccc1[C@H]1CC(=O)Nc2sc3c(C)c(C#N)c(N)[nH+]c3c21
InChIInChI=1S/C19H16N4OS/c1-9-5-3-4-6-11(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)/p+1/t12-/m1/s1
InChIKeyNYSINRQLUQCAPS-GFCCVEGCSA-O
MW349.44 g/mol
LogP3.26
Rot. Bonds1

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

(13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (PubChem CID 7476921) has the molecular formula C19H17N4OS+ and a molecular weight of 349.44 g/mol. Its IUPAC name is (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.

Molecular Properties

Compound Name(13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
PubChem CID7476921
Molecular FormulaC19H17N4OS+
Molecular Weight349.44 g/mol
Exact Mass349.11
IUPAC Name(13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile
SMILESCc1ccccc1[C@H]1CC(=O)Nc2sc3c(C)c(C#N)c(N)[nH+]c3c21
InChIInChI=1S/C19H16N4OS/c1-9-5-3-4-6-11(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)/p+1/t12-/m1/s1
InChIKeyNYSINRQLUQCAPS-GFCCVEGCSA-O
XLogP3.26
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

CID 1834356
CID 1834356
CID 2941086
CID 2941086
CID 2952945
CID 2952945
CID 2982214
CID 2982214
CID 3160911
CID 3160911
CID 3160914
CID 3160914
CID 3160915
CID 3160915
CID 45485494
CID 45485494
CID 45485501
CID 45485501
CID 45485556
CID 45485556
CID 1834359
CID 1834359
CID 2941406
CID 2941406

Frequently Asked Questions

What is the IUPAC name of (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The IUPAC name of (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile (CID 7476921) is (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile.
What is the SMILES notation for (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The canonical SMILES for (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is Cc1ccccc1[C@H]1CC(=O)Nc2sc3c(C)c(C#N)c(N)[nH+]c3c21.
What is the InChIKey of (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
The InChIKey is NYSINRQLUQCAPS-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H16N4OS/c1-9-5-3-4-6-11(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)/p+1/t12-/m1/s1.
What are the key properties of (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile?
(13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-4-amino-6-methyl-13-(2-methylphenyl)-11-oxo-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-5-carbonitrile is sourced from PubChem (CID 7476921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).