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

C19H19N5S — CID 912177

IUPAC(8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C)s3)[C@H]2C1
InChIInChI=1S/C19H19N5S/c1-3-24-7-6-13-14(8-20)18(23)19(10-21,11-22)17(15(13)9-24)16-5-4-12(2)25-16/h4-6,15,17H,3,7,9,23H2,1-2H3/t15-,17+/m0/s1
InChIKeyFAUJHGKEZXHTEO-DOTOQJQBSA-N
MW349.46 g/mol
LogP2.80
Rot. Bonds2

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

(8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 912177) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID912177
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name(8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C)s3)[C@H]2C1
InChIInChI=1S/C19H19N5S/c1-3-24-7-6-13-14(8-20)18(23)19(10-21,11-22)17(15(13)9-24)16-5-4-12(2)25-16/h4-6,15,17H,3,7,9,23H2,1-2H3/t15-,17+/m0/s1
InChIKeyFAUJHGKEZXHTEO-DOTOQJQBSA-N
XLogP2.80
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.80
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,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 912177) is (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(C)s3)[C@H]2C1.
What is the InChIKey of (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is FAUJHGKEZXHTEO-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H19N5S/c1-3-24-7-6-13-14(8-20)18(23)19(10-21,11-22)17(15(13)9-24)16-5-4-12(2)25-16/h4-6,15,17H,3,7,9,23H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 349.46 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-2-ethyl-8-(5-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 912177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).