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

C18H17N5S — CID 3581453

IUPAC6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C18H17N5S/c1-2-23-6-5-12-13(8-19)17(22)18(10-20,11-21)16(14(12)9-23)15-4-3-7-24-15/h3-5,7,14,16H,2,6,9,22H2,1H3
InChIKeyRUBWMWXAKBDPHG-UHFFFAOYSA-N
MW335.44 g/mol
LogP2.49
Rot. Bonds2

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

6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3581453) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3581453
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C18H17N5S/c1-2-23-6-5-12-13(8-19)17(22)18(10-20,11-21)16(14(12)9-23)15-4-3-7-24-15/h3-5,7,14,16H,2,6,9,22H2,1H3
InChIKeyRUBWMWXAKBDPHG-UHFFFAOYSA-N
XLogP2.49
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-amino-2-ethyl-8-thiophen-2-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 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3581453) is 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1.
What is the InChIKey of 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is RUBWMWXAKBDPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c1-2-23-6-5-12-13(8-19)17(22)18(10-20,11-21)16(14(12)9-23)15-4-3-7-24-15/h3-5,7,14,16H,2,6,9,22H2,1H3.
What are the key properties of 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 335.44 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-ethyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3581453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).