2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C23H23N3OS — CID 2967244

IUPAC2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H23N3OS/c1-14-6-8-15(9-7-14)26-17-11-23(2,3)12-18(27)21(17)20(16(13-24)22(26)25)19-5-4-10-28-19/h4-10,20H,11-12,25H2,1-3H3
InChIKeyZLJFWDJUEKBVDO-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.00
Rot. Bonds2

About 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 2967244) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID2967244
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C23H23N3OS/c1-14-6-8-15(9-7-14)26-17-11-23(2,3)12-18(27)21(17)20(16(13-24)22(26)25)19-5-4-10-28-19/h4-10,20H,11-12,25H2,1-3H3
InChIKeyZLJFWDJUEKBVDO-UHFFFAOYSA-N
XLogP5.00
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 2967244) is 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3cccs3)C3=C2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is ZLJFWDJUEKBVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-14-6-8-15(9-7-14)26-17-11-23(2,3)12-18(27)21(17)20(16(13-24)22(26)25)19-5-4-10-28-19/h4-10,20H,11-12,25H2,1-3H3.
What are the key properties of 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 389.52 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 2967244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).