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

C17H14BrN5S — CID 6577583

IUPAC(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(Br)s3)[C@@H]2C1
InChIInChI=1S/C17H14BrN5S/c1-23-5-4-10-11(6-19)16(22)17(8-20,9-21)15(12(10)7-23)13-2-3-14(18)24-13/h2-4,12,15H,5,7,22H2,1H3/t12-,15-/m1/s1
InChIKeyXWHGWLWVQHNFFY-IUODEOHRSA-N
MW400.31 g/mol
LogP2.87
Rot. Bonds1

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

(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6577583) has the molecular formula C17H14BrN5S and a molecular weight of 400.31 g/mol. Its IUPAC name is (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6577583
Molecular FormulaC17H14BrN5S
Molecular Weight400.31 g/mol
Exact Mass399.02
IUPAC Name(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(Br)s3)[C@@H]2C1
InChIInChI=1S/C17H14BrN5S/c1-23-5-4-10-11(6-19)16(22)17(8-20,9-21)15(12(10)7-23)13-2-3-14(18)24-13/h2-4,12,15H,5,7,22H2,1H3/t12-,15-/m1/s1
InChIKeyXWHGWLWVQHNFFY-IUODEOHRSA-N
XLogP2.87
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6577583) is (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(Br)s3)[C@@H]2C1.
What is the InChIKey of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is XWHGWLWVQHNFFY-IUODEOHRSA-N. The full InChI is InChI=1S/C17H14BrN5S/c1-23-5-4-10-11(6-19)16(22)17(8-20,9-21)15(12(10)7-23)13-2-3-14(18)24-13/h2-4,12,15H,5,7,22H2,1H3/t12-,15-/m1/s1.
What are the key properties of (8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-6-amino-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 400.31 g/mol, XLogP of 2.87, 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-8-(5-bromothiophen-2-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6577583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).