2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C33H33N3OS — CID 3542615

About 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3542615) has the molecular formula C33H33N3OS and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3542615
• Molecular Formula: C33H33N3OS
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.23
• IUPAC Name: 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(CSc4ccccc4C)c3C)C3=C2CCCC3=O)cc1
• InChI: InChI=1S/C33H33N3OS/c1-20-12-14-25(15-13-20)36-28-9-7-10-29(37)32(28)31(27(18-34)33(36)35)26-17-21(2)16-24(23(26)4)19-38-30-11-6-5-8-22(30)3/h5-6,8,11-17,31H,7,9-10,19,35H2,1-4H3
• InChIKey: OSXXYPKYNWVXOV-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3542615) is 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3cc(C)cc(CSc4ccccc4C)c3C)C3=C2CCCC3=O)cc1.

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

The InChIKey is OSXXYPKYNWVXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3OS/c1-20-12-14-25(15-13-20)36-28-9-7-10-29(37)32(28)31(27(18-34)33(36)35)26-17-21(2)16-24(23(26)4)19-38-30-11-6-5-8-22(30)3/h5-6,8,11-17,31H,7,9-10,19,35H2,1-4H3.

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

2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 519.71 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3542615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).