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

C17H11N4O2S+ — CID 54676363

IUPAC11-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
SMILESN#Cc1c(N)[nH+]c2sc3c(O)cc(=O)[nH]c3c2c1-c1ccccc1
InChIInChI=1S/C17H10N4O2S/c18-7-9-12(8-4-2-1-3-5-8)13-14-15(10(22)6-11(23)20-14)24-17(13)21-16(9)19/h1-6H,(H2,19,21)(H2,20,22,23)/p+1
InChIKeyRJJJYOMUQUUMRO-UHFFFAOYSA-O
MW335.37 g/mol
LogP2.38
Rot. Bonds1

About 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

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 (PubChem CID 54676363) has the molecular formula C17H11N4O2S+ and a molecular weight of 335.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID54676363
Molecular FormulaC17H11N4O2S+
Molecular Weight335.37 g/mol
Exact Mass335.06
IUPAC Name11-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
SMILESN#Cc1c(N)[nH+]c2sc3c(O)cc(=O)[nH]c3c2c1-c1ccccc1
InChIInChI=1S/C17H10N4O2S/c18-7-9-12(8-4-2-1-3-5-8)13-14-15(10(22)6-11(23)20-14)24-17(13)21-16(9)19/h1-6H,(H2,19,21)(H2,20,22,23)/p+1
InChIKeyRJJJYOMUQUUMRO-UHFFFAOYSA-O
XLogP2.38
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-benzylsulfanyl-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54691588
12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-10-aza-3-azoniatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
CID 7039313
11,13-dimethyl-4-oxo-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-5-carbonitrile
CID 172635295
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 54734645
2-[(3-fluorophenyl)methylsulfanyl]-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridine-3-carbonitrile
CID 54691594
3,6-diamino-2-(4-methoxybenzoyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 6960206
1-(3-amino-4,6-diphenylthieno[2,3-b]pyridin-7-ium-2-yl)ethanone
CID 4746454
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
4-(4-chlorophenyl)-2-hydroxy-6-oxo-1H-pyridine-3-carbonitrile
CID 13403846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N)[nH+]c2sc3c(O)cc(=O)[nH]c3c2c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RJJJYOMUQUUMRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H10N4O2S/c18-7-9-12(8-4-2-1-3-5-8)13-14-15(10(22)6-11(23)20-14)24-17(13)21-16(9)19/h1-6H,(H2,19,21)(H2,20,22,23)/p+1.
What are the key properties of 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?
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 has a molecular weight of 335.37 g/mol, XLogP of 2.38, 1 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-13-phenyl-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 54676363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).