2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C33H32ClN3OS — CID 4532998

About 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4532998) has the molecular formula C33H32ClN3OS and a molecular weight of 554.16 g/mol. Its IUPAC name is 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4532998
• Molecular Formula: C33H32ClN3OS
• Molecular Weight: 554.16 g/mol
• Exact Mass: 553.20
• IUPAC Name: 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CCc1ccccc1N1C(N)=C(C#N)C(c2cc(CSc3ccc(Cl)cc3)c(C)cc2C)C2=C1CCCC2=O
• InChI: InChI=1S/C33H32ClN3OS/c1-4-22-8-5-6-9-28(22)37-29-10-7-11-30(38)32(29)31(27(18-35)33(37)36)26-17-23(20(2)16-21(26)3)19-39-25-14-12-24(34)13-15-25/h5-6,8-9,12-17,31H,4,7,10-11,19,36H2,1-3H3
• InChIKey: SBBKLZUXBNXHBA-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.16
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4532998) is 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccccc1N1C(N)=C(C#N)C(c2cc(CSc3ccc(Cl)cc3)c(C)cc2C)C2=C1CCCC2=O.

What is the InChIKey of 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is SBBKLZUXBNXHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN3OS/c1-4-22-8-5-6-9-28(22)37-29-10-7-11-30(38)32(29)31(27(18-35)33(37)36)26-17-23(20(2)16-21(26)3)19-39-25-14-12-24(34)13-15-25/h5-6,8-9,12-17,31H,4,7,10-11,19,36H2,1-3H3.

What are the key properties of 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 554.16 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(4-chlorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-1-(2-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4532998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).