tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

C21H21N5O2S — CID 653707

IUPACtert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-7-6-13-14(9-22)18(25)21(11-23,12-24)17(15(13)10-26)16-5-4-8-29-16/h4-6,8,15,17H,7,10,25H2,1-3H3
InChIKeyQOWGMCXQCWRTDH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate

tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 653707) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID653707
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Nametert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-7-6-13-14(9-22)18(25)21(11-23,12-24)17(15(13)10-26)16-5-4-8-29-16/h4-6,8,15,17H,7,10,25H2,1-3H3
InChIKeyQOWGMCXQCWRTDH-UHFFFAOYSA-N
XLogP3.41
TPSA126.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 653707) is tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1.
What is the InChIKey of tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is QOWGMCXQCWRTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-7-6-13-14(9-22)18(25)21(11-23,12-24)17(15(13)10-26)16-5-4-8-29-16/h4-6,8,15,17H,7,10,25H2,1-3H3.
What are the key properties of tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-5,7,7-tricyano-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 653707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).