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

C24H19BrN6O3S2 — CID 23742579

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

2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (PubChem CID 23742579) has the molecular formula C24H19BrN6O3S2 and a molecular weight of 583.49 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• PubChem CID: 23742579
• Molecular Formula: C24H19BrN6O3S2
• Molecular Weight: 583.49 g/mol
• Exact Mass: 582.01
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
• SMILES: N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Br)c3)s2)C2=C(C(=O)CCC2)C1c1ccco1
• InChI: InChI=1S/C24H19BrN6O3S2/c25-13-4-1-5-14(10-13)28-19(33)12-35-24-30-29-23(36-24)31-16-6-2-7-17(32)21(16)20(15(11-26)22(31)27)18-8-3-9-34-18/h1,3-5,8-10,20H,2,6-7,12,27H2,(H,28,33)
• InChIKey: OIIIICFHVLYGNS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 138.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	4.93
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-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide (CID 23742579) is 2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is N#CC1=C(N)N(c2nnc(SCC(=O)Nc3cccc(Br)c3)s2)C2=C(C(=O)CCC2)C1c1ccco1.

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

The InChIKey is OIIIICFHVLYGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN6O3S2/c25-13-4-1-5-14(10-13)28-19(33)12-35-24-30-29-23(36-24)31-16-6-2-7-17(32)21(16)20(15(11-26)22(31)27)18-8-3-9-34-18/h1,3-5,8-10,20H,2,6-7,12,27H2,(H,28,33).

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

2-[[5-[2-amino-3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide has a molecular weight of 583.49 g/mol, XLogP of 4.93, 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-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide is sourced from PubChem (CID 23742579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).