2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C23H18N4S — CID 3156278

IUPAC2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccs2)C2CC(c3ccccc3)CC=C12
InChIInChI=1S/C23H18N4S/c24-12-19-17-9-8-16(15-5-2-1-3-6-15)11-18(17)21(20-7-4-10-28-20)23(13-25,14-26)22(19)27/h1-7,9-10,16,18,21H,8,11,27H2
InChIKeyMCKRCQNHIRZESC-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.74
Rot. Bonds2

About 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 3156278) has the molecular formula C23H18N4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID3156278
Molecular FormulaC23H18N4S
Molecular Weight382.49 g/mol
Exact Mass382.13
IUPAC Name2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2cccs2)C2CC(c3ccccc3)CC=C12
InChIInChI=1S/C23H18N4S/c24-12-19-17-9-8-16(15-5-2-1-3-6-15)11-18(17)21(20-7-4-10-28-20)23(13-25,14-26)22(19)27/h1-7,9-10,16,18,21H,8,11,27H2
InChIKeyMCKRCQNHIRZESC-UHFFFAOYSA-N
XLogP4.74
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

Analyze 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 3156278) is 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2cccs2)C2CC(c3ccccc3)CC=C12.
What is the InChIKey of 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is MCKRCQNHIRZESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4S/c24-12-19-17-9-8-16(15-5-2-1-3-6-15)11-18(17)21(20-7-4-10-28-20)23(13-25,14-26)22(19)27/h1-7,9-10,16,18,21H,8,11,27H2.
What are the key properties of 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 382.49 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenyl-4-thiophen-2-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 3156278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).