12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile

C17H12N5O2S+ — CID 7353515

IUPAC12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile
SMILESCOc1ccccc1-c1c(C#N)c(N)nc2c1c(=O)[nH]c1scc[n+]12
InChIInChI=1S/C17H11N5O2S/c1-24-11-5-3-2-4-9(11)12-10(8-18)14(19)20-15-13(12)16(23)21-17-22(15)6-7-25-17/h2-7H,1H3,(H2,19,20,23)/p+1
InChIKeyAUDZWNOCHPIETD-UHFFFAOYSA-O
MW350.38 g/mol
LogP1.85
Rot. Bonds2

About 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile

12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile (PubChem CID 7353515) has the molecular formula C17H12N5O2S+ and a molecular weight of 350.38 g/mol. Its IUPAC name is 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile.

Molecular Properties

Compound Name12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile
PubChem CID7353515
Molecular FormulaC17H12N5O2S+
Molecular Weight350.38 g/mol
Exact Mass350.07
IUPAC Name12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile
SMILESCOc1ccccc1-c1c(C#N)c(N)nc2c1c(=O)[nH]c1scc[n+]12
InChIInChI=1S/C17H11N5O2S/c1-24-11-5-3-2-4-9(11)12-10(8-18)14(19)20-15-13(12)16(23)21-17-22(15)6-7-25-17/h2-7H,1H3,(H2,19,20,23)/p+1
InChIKeyAUDZWNOCHPIETD-UHFFFAOYSA-O
XLogP1.85
TPSA108.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
The IUPAC name of 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile (CID 7353515) is 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile.
What is the SMILES notation for 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
The canonical SMILES for 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile is COc1ccccc1-c1c(C#N)c(N)nc2c1c(=O)[nH]c1scc[n+]12.
What is the InChIKey of 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
The InChIKey is AUDZWNOCHPIETD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11N5O2S/c1-24-11-5-3-2-4-9(11)12-10(8-18)14(19)20-15-13(12)16(23)21-17-22(15)6-7-25-17/h2-7H,1H3,(H2,19,20,23)/p+1.
What are the key properties of 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile has a molecular weight of 350.38 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-10-(2-methoxyphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile is sourced from PubChem (CID 7353515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).