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-(5-bromo-2-pyridinyl)acetamide

C26H22BrN7O2S2 — CID 23885875

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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)acetamide (PubChem CID 23885875) has the molecular formula C26H22BrN7O2S2 and a molecular weight of 608.55 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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)acetamide
• PubChem CID: 23885875
• Molecular Formula: C26H22BrN7O2S2
• Molecular Weight: 608.55 g/mol
• Exact Mass: 607.05
• 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-(5-bromo-2-pyridinyl)acetamide
• SMILES: Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(Br)cn3)s2)C2=C1C(=O)CCC2
• InChI: InChI=1S/C26H22BrN7O2S2/c1-14-5-2-3-6-16(14)22-17(11-28)24(29)34(18-7-4-8-19(35)23(18)22)25-32-33-26(38-25)37-13-21(36)31-20-10-9-15(27)12-30-20/h2-3,5-6,9-10,12,22H,4,7-8,13,29H2,1H3,(H,30,31,36)
• InChIKey: FRALEBZBWNWZIC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.55
LogP ≤ 5	5.04
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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)acetamide (CID 23885875) 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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)acetamide is Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(Br)cn3)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-(5-bromo-2-pyridinyl)acetamide?

The InChIKey is FRALEBZBWNWZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN7O2S2/c1-14-5-2-3-6-16(14)22-17(11-28)24(29)34(18-7-4-8-19(35)23(18)22)25-32-33-26(38-25)37-13-21(36)31-20-10-9-15(27)12-30-20/h2-3,5-6,9-10,12,22H,4,7-8,13,29H2,1H3,(H,30,31,36).

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-(5-bromo-2-pyridinyl)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-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 608.55 g/mol, XLogP of 5.04, 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-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 23885875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).