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

C26H23BrN6O3S2 — CID 23771795

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

2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (PubChem CID 23771795) has the molecular formula C26H23BrN6O3S2 and a molecular weight of 611.55 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
• PubChem CID: 23771795
• Molecular Formula: C26H23BrN6O3S2
• Molecular Weight: 611.55 g/mol
• Exact Mass: 610.05
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(C)o4)C4=C3CCCC4=O)s2)c(Br)c1
• InChI: InChI=1S/C26H23BrN6O3S2/c1-13-6-8-17(16(27)10-13)30-21(35)12-37-26-32-31-25(38-26)33-18-4-3-5-19(34)23(18)22(15(11-28)24(33)29)20-9-7-14(2)36-20/h6-10,22H,3-5,12,29H2,1-2H3,(H,30,35)
• InChIKey: UVGYJLDCEXHMDQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 138.14 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	611.55
LogP ≤ 5	5.55
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-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide (CID 23771795) is 2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4ccc(C)o4)C4=C3CCCC4=O)s2)c(Br)c1.

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

The InChIKey is UVGYJLDCEXHMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O3S2/c1-13-6-8-17(16(27)10-13)30-21(35)12-37-26-32-31-25(38-26)33-18-4-3-5-19(34)23(18)22(15(11-28)24(33)29)20-9-7-14(2)36-20/h6-10,22H,3-5,12,29H2,1-2H3,(H,30,35).

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

2-[[5-[2-amino-3-cyano-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide has a molecular weight of 611.55 g/mol, XLogP of 5.55, 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-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 23771795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).