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

C17H15N5S — CID 5284728

IUPAC(8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIInChI=1S/C17H15N5S/c1-22-5-4-11-12(7-18)16(21)17(9-19,10-20)15(13(11)8-22)14-3-2-6-23-14/h2-4,6,13,15H,5,8,21H2,1H3/t13-,15-/m0/s1
InChIKeyWOHNISVLVOSZRX-ZFWWWQNUSA-N
MW321.41 g/mol
LogP2.10
Rot. Bonds1

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

(8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 5284728) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID5284728
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name(8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1
InChIInChI=1S/C17H15N5S/c1-22-5-4-11-12(7-18)16(21)17(9-19,10-20)15(13(11)8-22)14-3-2-6-23-14/h2-4,6,13,15H,5,8,21H2,1H3/t13-,15-/m0/s1
InChIKeyWOHNISVLVOSZRX-ZFWWWQNUSA-N
XLogP2.10
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.10
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

6-amino-8-(5-chloro-2-thienyl)-2-ethyl-2,3,8,8a-tetrahydro-5,5,7(1H)-isoquinolinetricarbonitrile
CID 646132
2-amino-6-methyl-4-(thiophen-2-yl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 653599
Tert-butyl 6-amino-5,7,7-tricyano-8-(2-thienyl)-1,2,3,7,8,8a-hexahydroisoquino line-2-carboxylate
CID 653707
(4S)-2-amino-10-methyl-4-(thiophen-2-yl)-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile
CID 657926
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(thiophen-2-yl)-3,7,8,8a-tetrahydroisoquinoline-2(1H)-carboxylate
CID 658037
6-amino-2-methyl-8-(thiophen-3-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
CID 3804843
(8R,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-2,3,8,8a-tetrahydroisoquinoline-5,7,7(1H)-tricarbonitrile
CID 6544565
6-Amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 2860475
(4S,4aS)-2-amino-10-methyl-4-(thiophen-3-yl)-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile
CID 658088
ethyl 6-amino-5,7,7-tricyano-8-(2-thienyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CID 9549090
4H-Naphthalene-1,3,3-tricarbonitrile, 2-amino-6-tert-butyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-
CID 3719172
2-Thiopheneacetonitrile, alpha-(2-(diethylamino)ethyl)-alpha-(1-methylethyl)-
CID 3049319

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 5284728) is (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@H]2C1.
What is the InChIKey of (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is WOHNISVLVOSZRX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H15N5S/c1-22-5-4-11-12(7-18)16(21)17(9-19,10-20)15(13(11)8-22)14-3-2-6-23-14/h2-4,6,13,15H,5,8,21H2,1H3/t13-,15-/m0/s1.
What are the key properties of (8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-2-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 321.41 g/mol, XLogP of 2.10, 1 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-methyl-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 5284728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).