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

C21H21N5OS — CID 1238561

IUPAC(8S,8aS)-6-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@@H](c3ccsc3)[C@@H]2C1
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/t16-,17+/m1/s1
InChIKeyRLBHERGLZQZNOF-SJORKVTESA-N
MW391.50 g/mol
LogP3.05
Rot. Bonds1

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

(8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1238561) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1238561
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name(8S,8aS)-6-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@@H](c3ccsc3)[C@@H]2C1
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/t16-,17+/m1/s1
InChIKeyRLBHERGLZQZNOF-SJORKVTESA-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'}

Analyze (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1238561) is (8S,8aS)-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 (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-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@@H](c3ccsc3)[C@@H]2C1.
What is the InChIKey of (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is RLBHERGLZQZNOF-SJORKVTESA-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/t16-,17+/m1/s1.
What are the key properties of (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-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 (8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1238561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).