2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

C32H31ClN4OS — CID 4294274

About 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4294274) has the molecular formula C32H31ClN4OS and a molecular weight of 555.15 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4294274
• Molecular Formula: C32H31ClN4OS
• Molecular Weight: 555.15 g/mol
• Exact Mass: 554.19
• IUPAC Name: 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(CSc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C32H31ClN4OS/c1-19-12-21(18-39-24-9-7-22(33)8-10-24)20(2)25(13-19)29-26(16-34)31(35)37(23-6-5-11-36-17-23)27-14-32(3,4)15-28(38)30(27)29/h5-13,17,29H,14-15,18,35H2,1-4H3
• InChIKey: LFTPSXOAOCLNOM-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 83.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.15
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4294274) is 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(CSc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is LFTPSXOAOCLNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4OS/c1-19-12-21(18-39-24-9-7-22(33)8-10-24)20(2)25(13-19)29-26(16-34)31(35)37(23-6-5-11-36-17-23)27-14-32(3,4)15-28(38)30(27)29/h5-13,17,29H,14-15,18,35H2,1-4H3.

What are the key properties of 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 555.15 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(4-chlorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4294274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).