2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide

C28H23N7O2S2 — CID 23829684

About 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide

2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (PubChem CID 23829684) has the molecular formula C28H23N7O2S2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
• PubChem CID: 23829684
• Molecular Formula: C28H23N7O2S2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.14
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
• SMILES: Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccccc3C#N)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C28H23N7O2S2/c1-16-7-2-4-9-18(16)24-19(14-30)26(31)35(21-11-6-12-22(36)25(21)24)27-33-34-28(39-27)38-15-23(37)32-20-10-5-3-8-17(20)13-29/h2-5,7-10,24H,6,11-12,15,31H2,1H3,(H,32,37)
• InChIKey: OYURSKUSZXVAFG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 148.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide (CID 23829684) is 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide.

What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccccc3C#N)s2)C2=C1C(=O)CCC2.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?

The InChIKey is OYURSKUSZXVAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2S2/c1-16-7-2-4-9-18(16)24-19(14-30)26(31)35(21-11-6-12-22(36)25(21)24)27-33-34-28(39-27)38-15-23(37)32-20-10-5-3-8-17(20)13-29/h2-5,7-10,24H,6,11-12,15,31H2,1H3,(H,32,37).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide?

2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide has a molecular weight of 553.67 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide is sourced from PubChem (CID 23829684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).