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

C18H17N5S — CID 694225

IUPAC(8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1
InChIInChI=1S/C18H17N5S/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3/t15-,16+/m0/s1
InChIKeyWRWSKWAELGNZRB-JKSUJKDBSA-N
MW335.44 g/mol
LogP2.49
Rot. Bonds2

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

(8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 694225) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID694225
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name(8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1
InChIInChI=1S/C18H17N5S/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3/t15-,16+/m0/s1
InChIKeyWRWSKWAELGNZRB-JKSUJKDBSA-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'}

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Related Compounds

CID 646132
CID 646132
CID 653599
CID 653599
CID 657926
CID 657926
CID 660419
CID 660419
CID 3804843
CID 3804843
CID 5284728
CID 5284728
CID 6544565
CID 6544565
CID 2860475
CID 2860475
CID 3719172
CID 3719172
CID 658088
CID 658088
CID 3156454
CID 3156454
CID 2860150
CID 2860150

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 694225) is (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccsc3)[C@H]2C1.
What is the InChIKey of (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is WRWSKWAELGNZRB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17N5S/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3/t15-,16+/m0/s1.
What are the key properties of (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-2-ethyl-8-thiophen-3-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 (8R,8aR)-6-amino-2-ethyl-8-thiophen-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 694225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).