6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C17H15N5S — CID 3804843

IUPAC6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIInChI=1S/C17H15N5S/c1-22-4-2-12-13(6-18)16(21)17(9-19,10-20)15(14(12)7-22)11-3-5-23-8-11/h2-3,5,8,14-15H,4,7,21H2,1H3
InChIKeyXSXJDVWVGUKTNT-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.10
Rot. Bonds1

About 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3804843) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3804843
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIInChI=1S/C17H15N5S/c1-22-4-2-12-13(6-18)16(21)17(9-19,10-20)15(14(12)7-22)11-3-5-23-8-11/h2-3,5,8,14-15H,4,7,21H2,1H3
InChIKeyXSXJDVWVGUKTNT-UHFFFAOYSA-N
XLogP2.10
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3804843) is 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1.
What is the InChIKey of 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is XSXJDVWVGUKTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c1-22-4-2-12-13(6-18)16(21)17(9-19,10-20)15(14(12)7-22)11-3-5-23-8-11/h2-3,5,8,14-15H,4,7,21H2,1H3.
What are the key properties of 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 321.41 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3804843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).