2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H21N3OS — CID 3243973

IUPAC2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C23H21N3OS/c1-28-17-12-10-15(11-13-17)21-18(14-24)23(25)26(16-6-3-2-4-7-16)19-8-5-9-20(27)22(19)21/h2-4,6-7,10-13,21H,5,8-9,25H2,1H3
InChIKeyABIJROWADOHEER-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.71
Rot. Bonds3

About 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3243973) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3243973
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C23H21N3OS/c1-28-17-12-10-15(11-13-17)21-18(14-24)23(25)26(16-6-3-2-4-7-16)19-8-5-9-20(27)22(19)21/h2-4,6-7,10-13,21H,5,8-9,25H2,1H3
InChIKeyABIJROWADOHEER-UHFFFAOYSA-N
XLogP4.71
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile 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-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3243973) is 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CSc1ccc(C2C(C#N)=C(N)N(c3ccccc3)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ABIJROWADOHEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-28-17-12-10-15(11-13-17)21-18(14-24)23(25)26(16-6-3-2-4-7-16)19-8-5-9-20(27)22(19)21/h2-4,6-7,10-13,21H,5,8-9,25H2,1H3.
What are the key properties of 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 387.51 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3243973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).