2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C18H15N5OS — CID 3156456

IUPAC2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C18H15N5OS/c1-11(24)23-5-4-12-13(7-19)17(22)18(9-20,10-21)16(14(12)8-23)15-3-2-6-25-15/h2-4,6,14,16H,5,8,22H2,1H3
InChIKeyIRIXRVUJOJCFFU-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.02
Rot. Bonds1

About 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3156456) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3156456
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1
InChIInChI=1S/C18H15N5OS/c1-11(24)23-5-4-12-13(7-19)17(22)18(9-20,10-21)16(14(12)8-23)15-3-2-6-25-15/h2-4,6,14,16H,5,8,22H2,1H3
InChIKeyIRIXRVUJOJCFFU-UHFFFAOYSA-N
XLogP2.02
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.02
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 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3156456) is 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccs3)C2C1.
What is the InChIKey of 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is IRIXRVUJOJCFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11(24)23-5-4-12-13(7-19)17(22)18(9-20,10-21)16(14(12)8-23)15-3-2-6-25-15/h2-4,6,14,16H,5,8,22H2,1H3.
What are the key properties of 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 349.42 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-6-amino-8-thiophen-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3156456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).