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

C21H21N5O2S — CID 6566384

IUPACtert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-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@@H](c3ccsc3)[C@@H]2C1
InChIInChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-29-10-13/h4-5,7,10,16-17H,6,9,25H2,1-3H3/t16-,17+/m1/s1
InChIKeyJRHZHVGGCZWYHH-SJORKVTESA-N
MW407.50 g/mol
LogP3.41
Rot. Bonds1

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

tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (PubChem CID 6566384) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
PubChem CID6566384
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Nametert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-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@@H](c3ccsc3)[C@@H]2C1
InChIInChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-29-10-13/h4-5,7,10,16-17H,6,9,25H2,1-3H3/t16-,17+/m1/s1
InChIKeyJRHZHVGGCZWYHH-SJORKVTESA-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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Related Compounds

(8S,8aS)-6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1238561
6-amino-2-(2,2-dimethylpropanoyl)-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 16761142
tert-butyl (8S,8aR)-6-amino-5,7,7-tricyano-8-[4-(trifluoromethyl)phenyl]-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1250162
tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 5234841
ethyl 6-amino-5,7,7-tricyano-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3154748
6-amino-8-(4-bromophenyl)-7,7-dicyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid
CID 23990954
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(3,4-difluorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6547719
(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
CID 92846522
ethyl (8R)-6-amino-5,7,7-tricyano-8-(4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23967264
ethyl (8S,8aS)-6-amino-8-(3-bromophenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1215578
2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3156456
ethyl (8S,8aR)-6-amino-5,7,7-tricyano-8-(5-methylfuran-2-yl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 1086133

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate (CID 6566384) is tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-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@@H](c3ccsc3)[C@@H]2C1.
What is the InChIKey of tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is JRHZHVGGCZWYHH-SJORKVTESA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-20(2,3)28-19(27)26-6-4-14-15(8-22)18(25)21(11-23,12-24)17(16(14)9-26)13-5-7-29-10-13/h4-5,7,10,16-17H,6,9,25H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate?
tert-butyl (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-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 (8S,8aS)-6-amino-5,7,7-tricyano-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 6566384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).