ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C19H17N5O2S — CID 658037

IUPACethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIInChI=1S/C19H17N5O2S/c1-2-26-18(25)24-6-5-12-13(8-20)17(23)19(10-21,11-22)16(14(12)9-24)15-4-3-7-27-15/h3-5,7,14,16H,2,6,9,23H2,1H3/t14-,16-/m0/s1
InChIKeyZKKJIQYWHTXKBL-HOCLYGCPSA-N
MW379.45 g/mol
LogP2.63
Rot. Bonds2

About ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 658037) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID658037
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Nameethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIInChI=1S/C19H17N5O2S/c1-2-26-18(25)24-6-5-12-13(8-20)17(23)19(10-21,11-22)16(14(12)9-24)15-4-3-7-27-15/h3-5,7,14,16H,2,6,9,23H2,1H3/t14-,16-/m0/s1
InChIKeyZKKJIQYWHTXKBL-HOCLYGCPSA-N
XLogP2.63
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate 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 ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 658037) is ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1.
What is the InChIKey of ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is ZKKJIQYWHTXKBL-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-2-26-18(25)24-6-5-12-13(8-20)17(23)19(10-21,11-22)16(14(12)9-24)15-4-3-7-27-15/h3-5,7,14,16H,2,6,9,23H2,1H3/t14-,16-/m0/s1.
What are the key properties of ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 658037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).