3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile

C17H13N3S — CID 1472699

IUPAC3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile
SMILESN#Cc1sc2nc(-c3ccccc3)c3c(c2c1N)CCC3
InChIInChI=1S/C17H13N3S/c18-9-13-15(19)14-11-7-4-8-12(11)16(20-17(14)21-13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8,19H2
InChIKeyVFGSHKNLLIJLDT-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.91
Rot. Bonds1

About 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile

3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile (PubChem CID 1472699) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile.

Molecular Properties

Compound Name3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile
PubChem CID1472699
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile
SMILESN#Cc1sc2nc(-c3ccccc3)c3c(c2c1N)CCC3
InChIInChI=1S/C17H13N3S/c18-9-13-15(19)14-11-7-4-8-12(11)16(20-17(14)21-13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8,19H2
InChIKeyVFGSHKNLLIJLDT-UHFFFAOYSA-N
XLogP3.91
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile?
The IUPAC name of 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile (CID 1472699) is 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile.
What is the SMILES notation for 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile?
The canonical SMILES for 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile is N#Cc1sc2nc(-c3ccccc3)c3c(c2c1N)CCC3.
What is the InChIKey of 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile?
The InChIKey is VFGSHKNLLIJLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c18-9-13-15(19)14-11-7-4-8-12(11)16(20-17(14)21-13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8,19H2.
What are the key properties of 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile?
3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile has a molecular weight of 291.38 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-phenyl-5-thia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carbonitrile is sourced from PubChem (CID 1472699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).