11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile

C11H7N4O2S+ — CID 54716481

IUPAC11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile
SMILESN#Cc1cc2c([nH+]c1N)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C11H6N4O2S/c12-3-4-1-5-8-9(6(16)2-7(17)14-8)18-11(5)15-10(4)13/h1-2H,(H2,13,15)(H2,14,16,17)/p+1
InChIKeyUWXISMLWLFRRQL-UHFFFAOYSA-O
MW259.27 g/mol
LogP0.72
Rot. Bonds

About 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile

11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile (PubChem CID 54716481) has the molecular formula C11H7N4O2S+ and a molecular weight of 259.27 g/mol. Its IUPAC name is 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile.

Molecular Properties

Compound Name11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile
PubChem CID54716481
Molecular FormulaC11H7N4O2S+
Molecular Weight259.27 g/mol
Exact Mass259.03
IUPAC Name11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile
SMILESN#Cc1cc2c([nH+]c1N)sc1c(O)cc(=O)[nH]c12
InChIInChI=1S/C11H6N4O2S/c12-3-4-1-5-8-9(6(16)2-7(17)14-8)18-11(5)15-10(4)13/h1-2H,(H2,13,15)(H2,14,16,17)/p+1
InChIKeyUWXISMLWLFRRQL-UHFFFAOYSA-O
XLogP0.72
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile with MolForge

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Related Compounds

11-amino-6-hydroxy-4-oxo-13-phenyl-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile
CID 54676363
3,6-diamino-2-benzoylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 6937260
3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 6962518
3,6-diamino-5-cyano-N-phenylthieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 3576142
benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 2212843
N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7211606
2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54691588
3,6-diamino-N-(2-carbamoylphenyl)-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 2067861
2-[3-(4-fluorophenyl)-3-oxopropyl]sulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54693378
8-fluoro-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 164656982
3,6-diamino-N-(2-chloro-4-fluorophenyl)-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7236789
ethane;7-hydroxy-2-methyl-4H-thieno[3,2-b]pyridin-5-one
CID 162759779

Frequently Asked Questions

What is the IUPAC name of 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile?
The IUPAC name of 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile (CID 54716481) is 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile.
What is the SMILES notation for 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile?
The canonical SMILES for 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile is N#Cc1cc2c([nH+]c1N)sc1c(O)cc(=O)[nH]c12.
What is the InChIKey of 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile?
The InChIKey is UWXISMLWLFRRQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H6N4O2S/c12-3-4-1-5-8-9(6(16)2-7(17)14-8)18-11(5)15-10(4)13/h1-2H,(H2,13,15)(H2,14,16,17)/p+1.
What are the key properties of 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile?
11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile has a molecular weight of 259.27 g/mol, XLogP of 0.72, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile is sourced from PubChem (CID 54716481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).