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

C20H15N4OS+ — CID 7039313

IUPAC12-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
SMILESCC(=O)c1cc2c(nc1C)sc1c(-c3ccccc3)c(C#N)c(N)[nH+]c12
InChIInChI=1S/C20H14N4OS/c1-10-13(11(2)25)8-14-17-18(26-20(14)23-10)16(12-6-4-3-5-7-12)15(9-21)19(22)24-17/h3-8H,1-2H3,(H2,22,24)/p+1
InChIKeyZWKWARFOGHEWGC-UHFFFAOYSA-O
MW359.43 g/mol
LogP3.90
Rot. Bonds2

About 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

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 (PubChem CID 7039313) has the molecular formula C20H15N4OS+ and a molecular weight of 359.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID7039313
Molecular FormulaC20H15N4OS+
Molecular Weight359.43 g/mol
Exact Mass359.10
IUPAC Name12-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
SMILESCC(=O)c1cc2c(nc1C)sc1c(-c3ccccc3)c(C#N)c(N)[nH+]c12
InChIInChI=1S/C20H14N4OS/c1-10-13(11(2)25)8-14-17-18(26-20(14)23-10)16(12-6-4-3-5-7-12)15(9-21)19(22)24-17/h3-8H,1-2H3,(H2,22,24)/p+1
InChIKeyZWKWARFOGHEWGC-UHFFFAOYSA-O
XLogP3.90
TPSA93.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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

12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
CID 3111141
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
2-(5-acetyl-3-amino-6-methylthieno[2,3-b]pyridin-2-yl)-3H-quinazolin-4-one
CID 135984471
6-cyano-7-ethoxy-2-methyl-5-phenyl-1,8-naphthyridine-3-carboxamide
CID 15189178
2-amino-4-phenyl-[1]benzofuro[3,2-b]pyridin-1-ium-3-carbonitrile
CID 7047045
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
1-[3-amino-2-[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]-6-methylthieno[2,3-b]pyridin-5-yl]ethanone
CID 47093566
6-methyl-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
CID 69474841
4-amino-2,6-dimethyl-5-phenylpyridine-3-carbonitrile
CID 69458683
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
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-6-methyl-3-phenylquinoline-4-carbonitrile
CID 123813624

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cc2c(nc1C)sc1c(-c3ccccc3)c(C#N)c(N)[nH+]c12.
What is the InChIKey of 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?
The InChIKey is ZWKWARFOGHEWGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14N4OS/c1-10-13(11(2)25)8-14-17-18(26-20(14)23-10)16(12-6-4-3-5-7-12)15(9-21)19(22)24-17/h3-8H,1-2H3,(H2,22,24)/p+1.
What are the key properties of 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?
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 has a molecular weight of 359.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7039313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).