2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

C30H28N6O3S2 — CID 25048888

About 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 25048888) has the molecular formula C30H28N6O3S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• PubChem CID: 25048888
• Molecular Formula: C30H28N6O3S2
• Molecular Weight: 584.73 g/mol
• Exact Mass: 584.17
• IUPAC Name: 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CC(c3ccccc3)CC4)cc2)n1
• InChI: InChI=1S/C30H28N6O3S2/c1-19-14-20(2)33-30(32-19)36-41(38,39)26-11-9-25(10-12-26)34-28(37)18-40-29-24(17-31)16-23-15-22(8-13-27(23)35-29)21-6-4-3-5-7-21/h3-7,9-12,14,16,22H,8,13,15,18H2,1-2H3,(H,34,37)(H,32,33,36)
• InChIKey: OIWVNZBRSVJNTC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The IUPAC name of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide (CID 25048888) is 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide.

What is the SMILES notation for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The canonical SMILES for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CC(c3ccccc3)CC4)cc2)n1.

What is the InChIKey of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

The InChIKey is OIWVNZBRSVJNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3S2/c1-19-14-20(2)33-30(32-19)36-41(38,39)26-11-9-25(10-12-26)34-28(37)18-40-29-24(17-31)16-23-15-22(8-13-27(23)35-29)21-6-4-3-5-7-21/h3-7,9-12,14,16,22H,8,13,15,18H2,1-2H3,(H,34,37)(H,32,33,36).

What are the key properties of 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide?

2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 584.73 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-phenyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 25048888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).