6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H21N5OS — CID 16761142

IUPAC6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)(C)C(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIInChI=1S/C21H21N5OS/c1-20(2,3)19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-28-10-13/h4-5,7,10,16-17H,6,9,25H2,1-3H3
InChIKeyRLBHERGLZQZNOF-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.05
Rot. Bonds1

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

6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 16761142) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID16761142
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)(C)C(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1
InChIInChI=1S/C21H21N5OS/c1-20(2,3)19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-28-10-13/h4-5,7,10,16-17H,6,9,25H2,1-3H3
InChIKeyRLBHERGLZQZNOF-UHFFFAOYSA-N
XLogP3.05
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.05
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-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 16761142) is 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(C)(C)C(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccsc3)C2C1.
What is the InChIKey of 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is RLBHERGLZQZNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-20(2,3)19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-28-10-13/h4-5,7,10,16-17H,6,9,25H2,1-3H3.
What are the key properties of 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 16761142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).