6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile

C21H19N3S — CID 10360214

IUPAC6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile
SMILESN#Cc1sc2nc3c(c(/C=C/c4ccccc4)c2c1N)CCCCC3
InChIInChI=1S/C21H19N3S/c22-13-18-20(23)19-16(12-11-14-7-3-1-4-8-14)15-9-5-2-6-10-17(15)24-21(19)25-18/h1,3-4,7-8,11-12H,2,5-6,9-10,23H2/b12-11+
InChIKeyKNJYUPUBVPALMA-VAWYXSNFSA-N
MW345.47 g/mol
LogP5.19
Rot. Bonds2

About 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile

6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile (PubChem CID 10360214) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile.

Molecular Properties

Compound Name6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile
PubChem CID10360214
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile
SMILESN#Cc1sc2nc3c(c(/C=C/c4ccccc4)c2c1N)CCCCC3
InChIInChI=1S/C21H19N3S/c22-13-18-20(23)19-16(12-11-14-7-3-1-4-8-14)15-9-5-2-6-10-17(15)24-21(19)25-18/h1,3-4,7-8,11-12H,2,5-6,9-10,23H2/b12-11+
InChIKeyKNJYUPUBVPALMA-VAWYXSNFSA-N
XLogP5.19
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile with MolForge

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Related Compounds

3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile
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3-amino-6-methyl-4-phenylthieno[2,3-b]pyridine-2-carbonitrile
CID 749426
19-thia-2-azatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18)-tetraen-11-amine
CID 2330392
1-amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbonitrile
CID 687349
1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinolin-11-amine
CID 751739
1-[3-amino-2-benzoyl-6-methyl-4-(2-phenylethenyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 171136616
3-amino-6-phenyl-4-pyridin-3-ylthieno[2,3-b]pyridine-2-carbonitrile
CID 10664042
3,6-diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
CID 51348276
6-amino-8-pyridin-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 178081759
6-amino-8-thiophen-2-yl-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxylic acid
CID 178081756
1,2,3,4-tetrahydroacridin-9-amine;dihydroiodide
CID 89284205

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile?
The IUPAC name of 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile (CID 10360214) is 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile.
What is the SMILES notation for 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile?
The canonical SMILES for 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile is N#Cc1sc2nc3c(c(/C=C/c4ccccc4)c2c1N)CCCCC3.
What is the InChIKey of 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile?
The InChIKey is KNJYUPUBVPALMA-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H19N3S/c22-13-18-20(23)19-16(12-11-14-7-3-1-4-8-14)15-9-5-2-6-10-17(15)24-21(19)25-18/h1,3-4,7-8,11-12H,2,5-6,9-10,23H2/b12-11+.
What are the key properties of 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile?
6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile has a molecular weight of 345.47 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-[(E)-2-phenylethenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carbonitrile is sourced from PubChem (CID 10360214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).